International Journal of Hydrogen Energy 68 (2024) 566–574

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International Journal of Hydrogen Energy

journal homepage: www.elsevier.com/locate/he

Harnessing intrinsic electric fields in 2D Janus MoOX (X=S, Se, and Te)
monolayers for enhanced photocatalytic hydrogen evolution
Zakaryae Haman a ,∗, Moussa Kibbou a , Nabil Khossossi b ,∗, Elhoussaine Ouabida c , Poulumi Dey b ,
Ismail Essaoudi a , Abdelmajid Ainane a ,∗
a
Laboratoire de Physique des Matèriaux et Modélisations des Systèmes, (LP2MS), Faculty of Sciences, Department of Physics, Moulay Ismail
University, Meknes, Morocco
b Department of Materials Science and Engineering, Faculty of Mechanical Engineering, Delft University of Technology, Mekelweg 2, Delft, 2628 CD, The

Netherlands
c
Advanced Systems Engineering Laboratory, National School of Applied Sciences, Ibn Tofail University, University Campus, Po Box 242, Kenitra, Morocco

ARTICLE INFO ABSTRACT

Keywords: Two-dimensional (2D) Janus monolayers, distinguished by their intrinsic vertical electric fields, emerge as
2D janus monolayer highly efficient and eco-friendly materials for advancing the field of hydrogen evolution reactions (HER). In
Optical absorption this study, we explore, for the first time, the potential viability of the oxygenation phase of two-dimensional
Hydrogen evolution reaction
Janus transition metal dichalcogenides MoOX (X = S, Se, and Te) monolayers as an exceptionally efficient
Solar to hydrogen efficiency
photocatalyst for hydrogen production. Based on first-principles computations, we demonstrate that all three
First-principles calculations
monolayers exhibit semiconductor behavior, characterized by a band gap ranging from 0.66 to 1.55 eV. This
narrow band gap renders the proposed materials highly efficient at absorbing light within the visible region.
Excitingly, the introduction of an electrostatic potential difference 𝛥𝛷 has granted us the ability to surpass the
conventional bandgap limit (𝐸𝑔 ≥ 1.23). Consequently, all monolayers exhibit favorable band alignment with
respect to the vacuum level. Moreover, the calculated solar-to-hydrogen efficiency for the envisaged monolayer
exceeds the established theoretical limit. Particularly, the MoOTe monolayer emerges as an infrared-light-
driven photocatalyst, demonstrating a remarkable solar-to-hydrogen efficiency limit of up to 25,21% when
considering the entire solar spectrum. A thorough examination of the Gibbs free energy differences across
these monolayers has revealed that the values during the oxygenation phase are significantly smaller and
approach the optimum, in contrast to the parental two-dimensional Janus transition metal dichalcogenides.
Our results conclusively establish that the proposed materials exhibit exceptional efficiency as photocatalysts
for hydrogen evolution reactions. Notably, their efficacy is demonstrated even in the lack of co-catalysts or
sacrificial agents.

1. Introduction address pertains to the evolution of photocatalysts that possess a con-

siderable degree of efficiency in converting solar energy to hydrogen
In light of the increasing energy demand and the need to reduce (STH) [12,13]. The improvement of the solar-to-hydrogen efficiency of
emissions, the conversion of renewable and environmentally friendly photocatalysts is primarily hindered by three key challenges. Firstly, to
fuels from infinite solar energy is regarded as an optimal approach achieve compatibility with the hydrogen reduction potential of H+ ∕H2
to address the shortage of energy [1–4]. In this regard, photocatalytic (approximately 4.44 eV) and the water oxidation potential of H2 O∕O2
water splitting has piqued interest as one of the prospective solutions
(around 5.67 eV), the photocatalyst’s band gap must exceed 1.23 eV.
for directly converting solar energy into hydrogen fuel in the face of
Hence, catalysts with larger band gaps (greater than 3 eV) are incapable
the impending energy and environmental crises [5–7]. The relevance
of absorbing photons with longer wavelengths, leading to a notable
of hydrogen as a fuel stems from the high yield of energy emitted
during burning, which much outperforms that of gasoline or any other decrease in the performance of harnessing infrared light [14–17]. Sec-
kind of fossil fuel [8–11]. To enable the practical implementation of ondly, the holes and electrons created by light in these photocatalysts
photocatalytic water-splitting in industrial settings, a key hurdle to must have the capability to quickly separate and move to prevent

∗ Corresponding authors.
E-mail addresses: [email protected] (Z. Haman), [email protected] (N. Khossossi), [email protected] (A. Ainane).

https://doi.org/10.1016/j.ijhydene.2024.04.257
Received 30 January 2024; Received in revised form 2 April 2024; Accepted 22 April 2024
Available online 30 April 2024
0360-3199/© 2024 The Author(s). Published by Elsevier Ltd on behalf of Hydrogen Energy Publications LLC. This is an open access article under the CC BY license
(http://creativecommons.org/licenses/by/4.0/).
Z. Haman et al. International Journal of Hydrogen Energy 68 (2024) 566–574

them from recombining, else the efficiency of the solar-to-hydrogen superior properties. Notably, the solar-to-hydrogen efficiency attains
(STH) conversion will be significantly decreased [18]. Experimental an impressive 25.21% for molybdenum oxytelluride (MoOTe), sur-
studies have established that the mechanism of photocatalysis can be passing the performance of all conventional two-dimensional JTMDs.
significantly increased, approximately by a factor of ninety, through This remarkable achievement underscores the promising potential of
the promotion of carrier separation [19,20]. Thirdly, both the conduc- oxygenated JTMDs in advancing the field of solar energy conversion,
tion band minimum (CBM) and valence band maximum (VBM) of the particularly from the perspective of hydrogen production.
photocatalysts should align in a suitable manner with the energy levels
associated with the oxygen evolution reaction (OER) and hydrogen evo- 2. Computational methods:
lution reaction (HER) [21,22]. In addition, the HER and OER frequently
require the application of overpotential, leading to a reduction in over- VASP (Vienna-Ab Initio-Simulation-Package) was used to carry out
all efficiency. Under ideal circumstances, characterized by optimal light our first-principles calculations, which were based on the density func-
absorption and carrier separation, and at the pinnacle of quantum effi- tional theory (DFT) [42,43]. The Perdew–Burke–Ernzerhof (PBE) gen-
ciencies, the theoretical maximal efficiency can approximate 47% [23]. eralized gradient approximation (GGA) was used to perform structural
When taking into account the combined effects of further heat losses relaxation and static self-consistent computations. This approximation
and other interconnected factors, the STH system can only achieve an accounts for the exchange–correlation energy [44]. The electrical prop-
efficiency of 18% [24]. In order to overcome the aforementioned con- erties were determined accurately using the Heyd–Scuseria–Ernzerhof
straints, a novel process of photocatalytic water splitting has arisen in hybrid functional (HSE-06) with 𝛼 = 0.25 of Hartree–Fock exchange
two-dimensional (2D) materials [25]. The insertion of the intrinsic out- energy [45]. This specific choice has been demonstrated to effectively
of-plane electric field was intended to affect the alignment of the CBM validate the experimental band gaps of semiconductors. The interaction
and VBM of the photocatalysts in relation to the potential for water re- between ions and electrons was simulated by employing projector-
duction and oxidation. The bandgap limitation of typical photocatalysts augmented wave potentials (PAWs), where semi-core electrons were
(1.23 eV) is not only overcome but also enhanced redox capabilities considered as valence states [46]. To achieve a high level of accuracy
are maintained to facilitate the HER and OER processes [26–30]. in energy calculations, a cutoff energy of 500 eV was established to
The inherent electric field additionally facilitates the acceleration and ensure precision within 10−5 eV/Å. For PBE calculations, Monkhorst–
dispersion of the photogenerated holes and electrons. Within this par- Pack k meshes with dimensions of 11 × 11 × 1 were used. For HSE-06
ticular framework, several 2D materials with a natural electric field calculations, Monkhorst–Pack k meshes with dimensions of 9 × 9 × 1
perpendicular to their surface have been suggested as photocatalysts were used [47]. Due to the asymmetrical feature of the Janus MoOS,
for water splitting [31,32]. Specifically, it has been predicted that MoOSe, and MoOTe monolayers, dipole correction was applied in
𝐼𝐼𝐼2 − 𝑉 𝐼3 materials, can achieve high solar-to-hydrogen (STH) effi- all calculations. To reduce interlayer interactions, a vacuum space of
ciencies owing to the substantial contribution of the intrinsic electric around 20 Å was created along the Z direction. The Grimme dispersion
field in the mechanism of photo-catalytic water splitting [33–35]. It correction DFT-D3 method was employed to account for the existence
is worth mentioning that Janus structures, an emerging category of of weak van der Waals (vdW) interactions among interlayers [48,49].
two-dimensional (2D) materials, have garnered growing interest among To achieve accurate results in the complex dielectric functions related
scientists in recent times on account of their inherent out-of-plane to optical absorption, a dense K-mesh was employed. The manuscript
polarization and fractured mirror symmetry. Janus MoSSe monolayer is further enriched with comprehensive details on Solar to hydrogen
was effectively synthesized in 2017 through chemical vapor deposition efficiency (STH) and on Gibbs free energy difference (𝛥𝐺𝐻 ∗ ) pertinent
(CVD) technique, employing two distinct approaches: selenization of to HER. These details participate in the thoroughness and depth of the
MoS2 monolayer10 and sulfurization of MoSe2 monolayer. The effec- study.
tive synthesis of MoSe has generated considerable interest in the pursuit
of analogous Janus monolayers exhibiting distinctive characteristics 3. Results and discussion:
lacking in conventional two-dimensional materials. For example, the
inherent out-of-plane mirror asymmetry of Janus monolayers has been 3.1. Structural properties:
postulated to enable them to function as effective photocatalysts for
water splitting applications [36,37]. Inspired by these groundbreaking The crystal lattice of 2D JTMds with the formula MXY is notably
advancements, much research has been conducted on a range of Janus derived from the parental 2D TMDs with the formula 𝑀𝑋2 . The trans-
structures possessing inherent dipoles. For example, Ju et al. conducted formation from 𝑀𝑋2 to MXY introduces an intriguing asymmetry in the
a thorough examination of the significant characteristics of WSSe in structural configuration, distinguishing Janus monolayers from their
relation to water splitting [38]. These characteristics include exciton precursor materials. The selective engineering of this Janus structure
binding energy, carrier mobility, and STH conversion efficiency, all of holds great significance in tailoring the electronic and optical properties
which are strongly linked to the performance of photocatalysis. The re- of these materials, as it provides unique opportunities for developing
sults indicate that Janus WSSe has superior photocatalytic performance new photocatalysts for HER. The Janus MoOX monolayer is generated
compared to its parent materials (𝑊 𝑆2 and 𝑊 𝑆𝑒2 ). Further investiga- through the substitution of one layer of chalcogen atoms with oxygen
tion has been devoted to the oxygenation process of Janus monolayers atoms.
in two dimensions [39]. It is anticipated that oxygen’s interaction It is noteworthy that previous theoretical studies have consistently
with two-dimensional materials will significantly alter their physical highlighted the high thermal and dynamical stability of all 2D MoOX
properties [40]. The oxygenation of two-dimensional Janus transition monolayers. This indicates that these materials are capable of main-
metal dichalcogenide monolayers MoOX (X = S, Se, and Te) has been taining their structural integrity and performance across a wide range
constructed and analyzed using DFT simulations.[41]. These materials of temperatures and dynamic environments. As a result, the confirmed
have shown promising potential for application in photocatalytic water stability supports the feasibility of experimental synthesis and em-
splitting, but an in-depth understanding is still lacking. Herein, inspired phasizes the practical potential of these materials for real-world ap-
by the intriguing characteristics of two-dimensional Janus structures, plications [50,51]. According to Fig. 1, the Janus MoOX monolayer
we have thoroughly examined the photo-catalytic efficiency and un- maintains a hexagonal lattice similar to its parental phase. However,
derlying mechanism of the two-dimensional Janus transition metal the introduction of oxygen (O) and another chalcogen element (X)
oxides in the process of hydrogen evolution reaction. Our Results show causes a difference in atomic sizes, breaking the original symmetry
that the oxygenation phase of two-dimensional Janus transition metal of TMDs structure. This difference results in varying bond lengths for
dichalcogenides (JTMDs) stands out prominently for its exceptional and 𝑀𝑜 − 𝑂 and 𝑀𝑜 − 𝑋, emphasizing the unique structural features of the

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Z. Haman et al. International Journal of Hydrogen Energy 68 (2024) 566–574

Fig. 1. (a) and (b) - Top and side views of the optimized 2D Janus MoOX monolayer. (c) - Side snapshot of the computed electron charge density. The dashed lines depict the
unit cell.

Table 1 Consequently, at a pH of 0, the standard redox potentials for H+ ∕H2

Computed lattice parameter (a), bond lengths (d), Band gap 𝐸𝑔 and the electrostatic and O2 ∕H2 O are measured at −4.44 and −5.67 eV, respectively. Subse-
potential difference 𝛥 𝛷 for the three structures.
quently, at a neutral pH of 7, the standard redox potentials for H+ ∕H2
a(Å) 𝑑𝑀𝑜−𝑂 (Å) 𝑑𝑀𝑜−𝑋 (Å) h(Å) 𝐸𝑔 (HSE06) 𝛥 𝛷
and O2 ∕H2 O are recalibrated to −4.027 and −5.257 eV, respectively.
MoOS 3.009 2.088 2.382 2.788 1.563 2.29 It is crucial to recognize that Janus structures, due to the absence of
MoOS 3.076 2.099 2.508 2.889 1.329 2.9
MoOTe 3.203 2.126 2.702 3.017 0.649 3.24
vertical mirror symmetry, give rise to intrinsic electric dipoles through
charge migration between the upper and lower surfaces, as eluci-
dated in the previous discussion. As a result, the surface of 2D Janus
Table 2 structures exhibits an observable electrostatic potential difference 𝛥𝛷,
The Bader charge transfer Q (|𝑒|) between Mo, O and X in MoOX (X= S, Se and Te)
leading to distinct values for the reduction potential of H+ ∕H2 and
monolayers.
the oxidation potential of O2 ∕H2 O. Therefore, it is crucial to include a
Materials Q𝑀𝑜 |𝑒| Q𝑂 |𝑒| Q𝑆 |𝑒| Q𝑆𝑒 |𝑒| Q𝑇 𝑒 |𝑒|
dipole adjustment for systems that display asymmetry. Thus, all further
MoOS +2,0345 −1,1885 −0,846 – –
discussions in this study are based on simulation findings that consider
MoOSe +1,8678 −1,2005 – −0,6673 –
MoOTe +1,6281 −1,2097 – – −0,4185 the dipole correction.
Incorporating a deeper understanding of the charge transfer be-
tween the Mo, O, and X atoms through Bader charge analysis is crucial
for elucidating the electronic properties of the Janus MOX monolayer.
Janus MoOX monolayer. Table 1 presents a comprehensive summary Notably, the X atomic layer exhibits a lower electronegativity compared
of the computed structural parameters. The bond length between Mo to the O atomic layer due to the greater atomic number of X relative to
and X (𝑑𝑀𝑜−𝑋 ) shows an increase as the transition progresses from S to the O atom. This difference in electronegativity influences the charge
Te. This pattern is reflected in the lattice constant (a), which is directly distribution within the Janus structure, resulting in intriguing charge
proportional to 𝑑𝑀𝑜−𝑋 . transfer dynamics as depicted in Fig. 1-(c). By employing Bader charge
analysis, we can precisely quantify the redistribution of electronic
3.2. Electronic properties and band alignments of 2D janus moox monolay- charge among the constituent atoms, shedding light on the mechanisms
ers: underlying the electronic properties of the Janus MOX monolayer (See
Table 2). For instance, in the case of MoOS, the Bader charge analysis
reveals that Mo acquires a charge of +2.0345|e|, while O atoms exhibit
Based on the optimized structure of Janus MoOX monolayers, we
charges of −1.1885|e|, and S atoms display charges of −0.846|e|.
proceeded to examine their electronic properties, specifically by com-
Hence, a built-in electric field (EF) exists within the Janus layer (See
puting the band gap energy using the PBE and HSE06 approaches.
Fig. 3). The value of the electrostatic potential difference 𝛥𝛷 rises with
Fig. 2 displays the band structure (BS) associated with the projected
an increasing atomic number difference between O and X atoms. As
band structure of the 2D Janus MoOX monolayers, indicating that these
an illustration, the difference in potential (𝛥𝛷) is 2.29, 2.9, and 3.24
materials are indirect semiconductors with a band gap ranging from electron volts (eV) in Janus MoOS, MoOSe, and MoOTe monolayers.
0.649 to 1.563 eV, as determined by the HSE06 functional, and it aligns This variation in 𝛥𝛷 can lead to electronic band bending, which
with findings from earlier studies. in turn affects the photocatalytic performance. Fig. 4 presents an ex-
In combination with the suitable band gap energy, efficient water haustive examination of the relative band edge positions of 2D Janus
splitting in the photocatalysis process also relies on the presence of MoOX monolayers with respect to vacuum levels. This evaluation incor-
well-matched valence and conduction band edges in the photocatalyst. porates considerations of the redox potentials associated with hydrogen
The redox potential linked to water splitting is dependent on the pH (H+ ∕H2 ) and oxygen (O2 ∕H2 O) production under differing pH condi-
level, as indicated by the equation, 𝐸H+ ∕H2 = −4.44 + 𝑝𝐻 × 0.059 eV tions, specifically pH = 0 and pH = 7. Evidently, the band edges of the
for the standard reduction potential of H+ ∕H2 . Simultaneously, the 2D Janus MoOX monolayers exhibit well-matched alignments, effec-
oxidation potential for O2 ∕H2 O can be determined using the equation tively straddling the redox potentials of water for both pH = 0 and pH =
𝐸O2 ∕H2 O = −5.67 + 𝑝𝐻 × 0.059 eV. 7 environments. This observation underscores the potential of 2D Janus

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Fig. 2. Computed band structure and projected band structure of the 2D Janus MoOX monolayer utilizing the HSE06 functional.

Fig. 4. Computed band edge positions for 2D Janus MoOX monolayers using the HSE06
Fig. 3. Schematic representation of the electrostatic potential difference in 2D Janus functional. The blue and red dashed lines signify the redox potential of water at pH =
MoOX monolayers along the 𝑧-axis direction. 0 and pH = 7, respectively.

surpass 0.4 eV. This observation underscores the considerable redox

MoOX monolayers as promising photocatalysts for facilitating water capabilities exhibited by these materials in the context of HER and OER.
splitting. Moreover, the overpotentials for HER denoted as 𝜒(H2 ) and
Oxygen Evolution Reaction (OER) denoted as 𝜒(O2 ) serve as indicators
of the redox capabilities of carriers generated through photocatalysis. 3.3. Optical absorption:
These parameters are crucial benchmarks for assessing the efficiency
of photocatalysts in the process of water splitting. Specifically, 𝜒(H2 ) Due to the fact that the initial stage of photocatalysis involves the
is the potential difference between the CBM and the redox potential generation of electrons and holes through the use of photon absorp-
of H+ ∕H2 , while 𝜒(O2 ) represents the potential difference between the tion, the performance of optical response is of utmost importance.
VBM and the redox potential of H2 O∕O2 . The specific values for 𝜒(H2 ) The optical properties of a material are elucidated by examining the
and 𝜒(O2 ) can be found in Table 4. It is noteworthy that, without ex- frequency-dependent complex dielectric function, denoted as 𝜀(𝜔) =
ception, all 𝜒(H2 ) and 𝜒(O2 ) values for the 2D Janus MoOX monolayers 𝜀1 (𝜔) + 𝑖𝜀2 (𝜔), as documented in existing literature [52–54].

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Fig. 5. Computed the real and the imaginary parts of the complex dielectric function for the 2D Janus MoOX monolayers using the HSE06 functional along the 𝑥𝑥 and 𝑧𝑧
directions.

its efficient light harvesting in the visible region. The absorption coef-
ficients of these materials are superior to those of 2D JTMDs or at least
comparable to most known 2D absorber materials, this ensures that
2D Janus transition metal oxides monolayers are viable candidates for
implementation in the domain of photocatalytic water splitting [56,57].

3.4. Hydrogen evolution reaction:

The Hydrogen Evolution Reaction performance of MoOS, MoOSe,

and MoOTe monolayers is characterized by assessing the Gibbs free
energy of the reaction intermediate (𝐻 ∗ ), which is defined as [30]:

𝛥𝐺𝐻 ∗ = 𝛥𝐸𝐻 ∗ + 𝛥𝐸𝑍𝑃 𝐸 − 𝑇 𝛥𝑆, (1)

The quantities 𝛥𝐸𝑍𝑃 𝐸 and 𝑇 𝛥𝑆 denote the entropy and change in

zero-point energy, respectively, that occur during atomic hydrogen
adsorption and hydrogen in the gas phase. The catalyst’s contribu-
tions to both 𝛥𝐸𝑍𝑃 𝐸 and 𝑇 𝛥𝑆 are negligible, and can therefore be
disregarded. Therefore, 𝛥𝐸𝑍𝑃 𝐸 can be calculated using the subsequent
Fig. 6. Calculated Absorption coefficient for the 2D Janus MoOX monolayers using the equation [58]:
HSE06 functional along the 𝑥𝑥 and 𝑧𝑧 directions. 1 H2
𝑛𝐻 (𝑛−1)𝐻
𝛥𝐸𝑍𝑃 𝐸 = 𝐸𝑍𝑃 𝐸 − 𝐸𝑍𝑃 𝐸 − 𝐸 , (2)
2 𝑍𝑃 𝐸
Where, 𝐸𝑍𝑃𝑛𝐻 denotes the zero-point energy of n hydrogen atoms
𝐸
The real part, 𝜀1 (𝜔), is determined employing the Kramers– adsorbed on the monolayer without considering the catalyst’s contribu-
Kronig relation, while the imaginary part, 𝜀2 (𝜔), is computed by ag- H
tion, while 𝐸𝑍𝑃2 𝐸 denotes the zero-point energy of an H2 molecule in
gregating contributions from unoccupied states across the Brillouin the gas phase. The quantity 𝛥𝐸𝑍𝑃 𝐸 is variable and ranges from −0.01 to
zone [55]. Subsequently, the absorption coefficient 𝛼(𝜔) is ascertained 0.04 eV. The entropy of atomic hydrogen, 𝛥𝑆𝐻 (approximately − 12 𝛥𝑆𝐻 0 ,

using the prescribed equation. Fig. 5a displays the real component 𝜀1 (𝜔) 0
where 𝛥𝑆𝐻 signifies the entropy of an H2 molecule in the gas phase.
and Fig. 5 displays the imaginary part 𝜀2 (𝜔) of the complex dielectric The value of 𝑇 𝑆𝐻 0 is considered as 0.4 eV at 𝑇 = 300 K, resulting in

function for the two dimensional Janus transition metal oxides mono- 𝛥𝐸𝑍𝑃 𝐸 − 𝑇 𝛥𝑆 equal to 0.24 eV [59]. Consequently, the adsorption-free
layers, respectively. The imaginary component 𝜀2 (𝜔) exhibits several energy pertinent to the HER mechanism can be regarded as:
peaks, including a prominent peak at 1.5–3.5 eV, which is mostly
𝛥𝐺𝐻 ∗ = 𝐸𝑎𝑑𝑠 + 0.24, (3)
attributed to the interband transition. The initial prominent peak of
the imaginary component 𝜀1 (𝜔) undergoes a downward shift in energy In the case of an ideal catalyst, 𝛥𝐺𝐻 ∗ ought to equal zero [59]. The
when X transitions from S to Te. This observation aligns with the corre- hydrogen binding energy, denoted as 𝐸𝑎𝑑𝑠 , which is defined as:
sponding variations in the band gaps. Based on the complex dielectric 1
function, the absorption coefficient of our compounds is computed and 𝐸𝑎𝑑𝑠 = 𝐸𝑚𝑜𝑛𝑜𝑙𝑎𝑦𝑒𝑟+𝑛𝐻 + 𝐸𝑚𝑜𝑛𝑜𝑙𝑎𝑦𝑒𝑟+(𝑛−1)𝐻 − 𝐸 (4)
2 H2
depicted in Fig. 6. From Fig. 6, it is evident that the absorption spectra In this expression, 𝐸𝑚𝑜𝑛𝑜𝑙𝑎𝑦𝑒𝑟+𝑛𝐻 and 𝐸𝑚𝑜𝑛𝑜𝑙𝑎𝑦𝑒𝑟+(𝑛−1)𝐻 represent the total
manifest a pronounced anisotropy, notably discernible along the X and energy of the monolayer with n and n-1 adsorbed hydrogen atoms,
Z directions. Moreover, the initial absorption peak transitions to lower respectively, and 𝐸H2 is the total energy of H2 molecules in the gas
energies as X changes from S to Te. This observation aligns with the phase.
fluctuating trends observed in the composition-dependent band gap. To initiate the practical photocatalytic processes of HER, the photo-
Visible light absorption coefficients are prominent in all monolayers, generated carriers must supply a substantial driving force, specifically,
with MoOTe monolayer exhibiting a noteworthy absorption coefficient a sufficient external potential. Otherwise, supplementary measures,
along the 𝑧𝑧−direction, reaching up to 3.5 × 105 cm−1 . This highlights such as the introduction of sacrificial reagents or cocatalysts, become

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Fig. 7. (a) and (b) computed the Gibbs free energy difference for the 2D Janus MoOX monolayer on the X and O sides, respectively. (c) and (d) calculated the 𝛥𝐺𝐻 ∗ at different
values of pH and 𝑈𝑒 for MoOS and MoOSe, respectively.

necessary. The potential contribution of photogenerated electrons in Table 3

Summary of various photocatalytic properties of 2D MoOX monolayers, including the
photocatalysts for HER (𝑈𝑒 ) was calculated using 𝑈𝑒 = 𝐶𝐵𝑀 − (−4.44 +
Over-Potential for HER (𝜒(H2 )) and OER (𝜒(O2 )), photon energy (𝐸) at different 𝑝𝐻 = 4,
0.059 × 𝑝𝐻) pertaining to previous investigations [60,61]. as well as the efficiency of light absorption (𝜂𝑎𝑏𝑠 ), carrier utilization (𝜂𝑐𝑢 ), Solar-to-
For MoOS, MoOSe, and MoOTe, under the standard hydrogen elec- Hydrogen (STH) efficiency 𝜂𝑆𝑇 𝐻 ), and the corrected Solar-to-Hydrogen (STH) efficiency
′
trode at pH 0, their Ue values are 1.21, 0.99, and 1.86 eV, respectively. (𝜂𝑆𝑇 𝐻
).
′
Consequently, all these structures exhibit substantial potentials con- 𝜒(H2 ) 𝜒(O2 ) E 𝜂𝑎𝑏𝑠 𝜂𝑐𝑢 𝜂𝑆𝑇 𝐻 𝜂𝑆𝑇 𝐻

ducive to hydrogen production via water splitting. The computed Gibbs MoOS 0.403 0.177 2.233 58.01 56.6 32.84 20.38
free energy differences for the O and X sides of these three monolayers MoOS 0.344 0.236 2.174 70.47 61.61 43,42 21.45
MoOTe 0.285 0.295 2.115 96 78.23 75.10 25.21
are illustrated in Fig. 7. Notably, the Gibbs free energy values on the O
side are consistently smaller than those on the X side.
𝑇 he computed Gibbs free energy differences between the O and X
sides of the three monolayers, as depicted in Fig. 7, reveal a consistent 3.5. Solar to hydrogen efficiency:
trend: the Gibbs free energy values on the O side consistently outweigh
those on the X side. Particularly noteworthy is the comparison between
Enhancing energy conversion efficiency stands as the ultimate ob-
the computed Gibbs free energy of 2D Janus MoOX and its parental
MXY counterparts. Surprisingly, the Janus MoOX exhibits significantly jective in the endeavor to harness solar energy for photocatalytic
inferior Gibbs free energy values compared to its predecessors, with water splitting. By assuming a catalytic reaction efficiency of 100,
respective values of 2.04, 2.17, and 2.29 eV for MoSSe, MoSeTe, the upper limits of efficiency for light absorption, carrier utilization,
MoSTe [27,62]. However, the difference in Gibbs free energy is closely and Solar-to-Hydrogen (STH) conversion are projected, as outlined in
linked to the strength of adsorbed energy, which is influenced by a Table 3.
multitude of factors. These include the band gap, surface morphology, In accordance with prior studies, as outlined in Ref. [24], the
lattice parameters, position of the conduction band minimum (CBM), efficiency of light absorption is defined as:
and electrostatic interactions. The intricate interplay of these factors ∞
ultimately determines the stability and energetics of the monolayers, ∫𝐸 𝑃 (ℎ𝜔)𝑑(ℎ𝜔)
𝑔
𝜂𝑎𝑏𝑠 = ∞ (5)
thus reflecting in the computed Gibbs free energy values [63]. ∫0 𝑃 (ℎ𝜔)𝑑(ℎ𝜔)
For MoOS and MoOSe, the initial Gibbs free energy values are
notably distant from the optimal condition. However, under pH = 1 In this context, 𝑃 (ℎ𝜔) represents the AM1.5G solar energy flux at
and 𝑈𝑒 = 0.96, the Gibbs free energy value for MoOS tends to −0.001, the photon energy ℎ𝜔, and 𝐸𝑔 denotes the material’s band gap. The
which is close to the ideal value. Similarly, under pH = 7, the external integral from 𝐸𝑔 to ∞ in the numerator signifies the power density that
potential 𝑈𝑒 for MoOSe is equal to 1.17, and the Gibbs free energy materials are capable of absorbing, whereas the integral from 0 to ∞
under these conditions is −0.15, which is near the ideal value (see in the denominator signifies the total power density of incident simu-
Fig. 7). lative sunlight (AM1.5G). Besides, the definition of carrier utilization

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Fig. 8. The computed STH of MoOX monolayer compared with selected 2D Janus TMDs MXY monolayers.

efficiency is given by [24]: contribute to elevated Solar-to-Hydrogen (STH) efficiency. Due to their
∞ (ℎ𝜔) notably small band gaps (≤ 1.56 eV), MoOS, MoOSe, and MoOTe
𝛥𝐺H2 O ∫𝐸 𝑃 ℎ𝜔 𝑑(ℎ𝜔)
𝜂𝑐𝑢 = (6) exhibit corrected STH efficiencies surpassing 20%. These efficiencies
∞
∫𝐸 𝑃 (ℎ𝜔)𝑑(ℎ𝜔) exceed the conventional theoretical limit of approximately 18% Ta-
𝑔
ble 3. In particular, MoOTe stands out with exceptional corrected
In this context, 𝛥𝐺H2 O represents the 1.23 eV potential difference
Solar-to-Hydrogen (STH) conversion efficiencies of 25.21% Fig. 8. Re-
required for water splitting, and E denotes the energy of photons
markably, MoOTe is placed at the forefront among all 2D JTMDs
applicable for this process. The integral in the numerator, ranging
with the general formula MXY, showcasing superior performance in
from E to ∞, corresponds to the effective photocurrent density. It is
the context of STH efficiency[64]. This achievement is attributed to
essential to ascertain the additional energy required to surmount the
their ability to absorb infrared light, facilitating comprehensive water
barriers of HER and OER for accurately calculating Solar-to-Hydrogen
splitting.
(STH) efficiency. Taking into account energy losses during the migra-
tion of carriers between diverse materials, the necessary overpotentials
4. Conclusions
for HER and OER are presumed to be 0.2 and 0.6 eV, respectively.
Subsequently, the determination of E is achieved through [24]:
In summary, the present study employs first-principles calculations
⎧ 𝐸𝑔 , (𝜒(H2 ) ≥ 0.2, 𝜒(O2 ) ≥ 0.6) to explore the prospective implementation of the oxygenation phase
⎪ of two-dimensional Janus transition metal dichalcogenides as highly
⎪ 𝐸𝑔 + 0.2 − 𝜒(H2 ), (𝜒(H2 ) < 2, 𝜒(O2 ) ≥ 0.6)
𝐸=⎨ (7) efficient and eco-friendly photocatalysts for hydrogen evolution reac-
⎪ 𝐸𝑔 + 0.6 − 𝜒(O2 ), (𝜒(H2 ) ≥ 2, 𝜒(O2 ) < 0.6) tion. The results of our study emphasize the critical significance of the
⎪
⎩ 𝐸𝑔 + 0.8 − 𝜒(H2 ) − 𝜒(O2 ), (𝜒(H2 ) < 0.2, 𝜒(O2 ) < 0.6) inherent electric field in shaping the functionality of the photocatalyst,
In that case, the definition of Solar-to-Hydrogen (STH) efficiency is given its ability to alter band alignment and surmount the limitations
as follows [24]: imposed by the band gap. Analysis of the band structure reveals semi-
conducting behavior, characterized by a narrow band gap ranging from
𝜂𝑆𝑇 𝐻 = 𝜂𝑎𝑏𝑠 × 𝜂𝑐𝑢 (8) 0.649 to 1.563 eV, thereby broadening light absorption across the
visible and infrared spectra. The calculated solar-to-hydrogen efficiency
The intrinsic Electric Field (EF) performs positive work in effecting
demonstrates remarkable performance, surpassing the recognized the-
the separation of electrons and holes during the photocatalytic water
oretical limit. Notably, the 2D MoOTe Janus monolayer exhibits an
splitting process. Consequently, this specific contribution to the work
outstanding solar-to-hydrogen efficiency of up to 25.21%, particularly
must be incorporated into the overall energy calculation. Subsequently,
under infrared light across the solar spectrum. Furthermore, meticulous
the corrected STH efficiency for photocatalytic water splitting involving
analysis of Gibbs free energy differences across the studied monolayers
a 2D material with a vertical intrinsic EF is computed as [24]:
reveals significantly reduced values during the oxygenation phase,
∞
′
∫0 𝑃 (ℎ𝜔)𝑑(ℎ𝜔) which closely approach the optimal range compared to the parental
𝜂𝑆𝑇 𝐻 = 𝜂𝑆𝑇 𝐻 × (9)
∞
∫0 𝑃 (ℎ𝜔)𝑑(ℎ𝜔) + 𝛥𝛷 ∫𝐸
∞ 𝑃 (ℎ𝜔)
𝑑(ℎ𝜔) two-dimensional Janus transition metal dichalcogenides. These findings
𝑔 ℎ𝜔
collectively underscore the notable efficacy of the proposed materials as
Here, 𝛥𝛷 signifies the disparity in vacuum levels between the two efficient photocatalysts for the hydrogen evolution reaction, presenting
surfaces of the 2D Janus MoOX materials, while the second term in compelling opportunities for sustainable energy generation.
the denominator encapsulates the work accomplished by the vertical
inherent Electric Field (EF). The efficiency of light absorption is signif- CRediT authorship contribution statement
icantly influenced by the band gap. The band gaps of MoOS, MoOSe,
and MoOTe monolayers are below 1.6 eV. Consequently, their energy Zakaryae Haman: Conceptualization, Data curation, Formal anal-
conversion efficiencies for light absorption exceed 50%. Given the ysis, Investigation, Methodology, Software, Writing – original draft,
favorable values of 𝜒(H2 ) and 𝜒(O2 ), the energy conversion efficiencies Validation, Visualization, review & editing . Moussa Kibbou: Data
for carrier utilization in all 2D Janus MoOX materials surpass 55%. curation, Formal analysis, Validation, Visualization, Writing – review
The notable efficiencies in both light absorption and carrier utilization & editing. Nabil Khossossi: Conceptualization, Data curation, Formal

572
Z. Haman et al. International Journal of Hydrogen Energy 68 (2024) 566–574

analysis, Investigation, Methodology, Software, Validation, Visualiza- [22] Naseri M, Salahub DR, Vu TV, Zakaryae H. XSnS 3 (X=Ga, In) monolayer
tion, Writing – review & editing. Elhoussaine Ouabida: Writing – semiconductors as photo-catalysts for water splitting: A first principles study.
J Mater Chem C 2022;10(31):11412–23.
review & editing. Poulumi Dey: Validation, Writing – review & editing.
[23] Maeda K, Domen K. Photocatalytic water splitting: Recent progress and future
Ismail Essaoudi: Validation, Supervision, Writing – review & editing. challenges. J Phys Chem Lett 2010;1(18):2655–61.
Abdelmajid Ainane: Project administration, Resources, Supervision, [24] Fu C-F, Sun J, Luo Q, Li X, Hu W, Yang J. Intrinsic electric fields in two-
Validation, Writing – review & editing. dimensional materials boost the solar-to-hydrogen efficiency for photocatalytic
water splitting. Nano Lett 2018;18(10):6312–7.
Declaration of competing interest [25] Li X, Li Z, Yang J. Proposed photosynthesis method for producing hydrogen
from dissociated water molecules using incident near-infrared light. Phys Rev
Lett 2014;112(1):018301.
The authors declare that they have no known competing finan- [26] Haman Z, Khossossi N, Kibbou M, Bouziani I, Singh D, Essaoudi I, et al. Janus
cial interests or personal relationships that could have appeared to aluminum oxysulfide Al2OS: A promising 2D direct semiconductor photocatalyst
influence the work reported in this paper. with strong visible light harvesting. Appl Surf Sci 2022;589:152997.
[27] Liu G, Peng J, Jia B, Hao J, Zhao Z, Ma X, et al. Catalytic activity for hydrogen
evolution reaction of Janus monolayer MoXTe (X=S, Se). Int J Hydrogen Energy
Acknowledgments
2023;48(37):13902–12.
[28] Ju L, Tang X, Li J, Shi L, Yuan D. Breaking the out-of-plane symmetry of Janus
The authors gratefully acknowledge computational resources from WSSe bilayer with chalcogen substitution for enhanced photocatalytic overall
Moulay Ismail University and Technische Universiteit Delft. A.A. ac- water-splitting. Appl Surf Sci 2022;574:151692.
knowledges the PPR2 project:(MISTERSFC-CNRST). N.K. and P.D. ac- [29] Ge D, Luo R, Wang X, Yang L, Xiong W, Wang F. Internal and external
electric field tunable electronic structures for photocatalytic water splitting:
knowledge the computational resources provided by Dutch Research Janus transition-metal chalcogenides/C3N4 van der Waals heterojunctions. Appl
Organization NWO (Snellius@Surfsara) and DelftBlue supercomputer Surf Sci 2021;566:150639.
provided by Delft High-Performance Computing Centre (https://www. [30] Haman Z, Kibbou M, Khossossi N, Bahti S, Dey P, Essaoudi I, et al. Photocat-
tudelft.nl/dhpc). alytic and thermoelectric performance of asymmetrical two-dimensional Janus
aluminium chalcogenides. J Phys: Energy 2023.
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