Electronic Structures and Transport Properties of SnS-SnSe Nanoribbon Lateral Heterostructures
Electronic Structures and Transport Properties of SnS-SnSe Nanoribbon Lateral Heterostructures
Electronic Structures and Transport Properties of SnS-SnSe Nanoribbon Lateral Heterostructures
net/publication/332016040
CITATIONS READS
5 273
6 authors, including:
Some of the authors of this publication are also working on these related projects:
All content following this page was uploaded by Dewei Rao on 06 June 2019.
The electronic structures of phosphorene-like SnS/SnSe nanoribbons and the transport properties of a
SnS–SnSe nanoribbon lateral heterostructure are investigated by using first-principles calculations
combined with nonequilibrium Green’s function (NEGF) theory. It is demonstrated that SnS and SnSe
nanoribbons with armchair edges (A-SnSNRs and A-SnSeNRs) are semiconductors, independent of the
width of the ribbon. Their bandgaps have an indirect-to-direct transition, which varies with the ribbon width.
In contrast, Z-SnSNRs and Z-SnSeNRs are metals. The transmission gap of armchair SnSNR–SnSeNR is
Received 23rd January 2019, different from the potential barrier of SnSNR and SnSeNR. The I–V curves of zigzag SnSNR–SnSeNR exhibit
Accepted 26th March 2019 a negative differential resistive (NDR) effect due to the bias-dependent transmission in the voltage window
DOI: 10.1039/c9cp00427k and are independent of the ribbon width. However, for armchair SnSNR–SnSeNR, which has a low
current under low biases, it is only about 10 6 mA. All the results suggest that phosphorene-like MX
rsc.li/pccp (M = Sn/Ge, X = S/Se) materials are promising candidates for next-generation nanodevices.
9296 | Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 This journal is © the Owner Societies 2019
Paper PCCP
Because of their fascinating geometrical and electronic structures, of armchair nanoribbons of SnS and SnSe with a width from
the lateral heterostructures built with group-IV monochalcogenides 6 to 12 atomic chains and their zigzag nanoribbons were built.
may have potential applications in many fields, especially in These structures are denoted as nA-SnSNR or nA-SnSeNR, and
nanoelectronics. However, only a few works have reported their nZ-SnSNR or nZ-SnSeNR, with n = 6–12, respectively, and they
application in transport properties. are displayed in Fig. 1a and Fig. S1–S4 in the ESI.† Initially, the
In this work, the electronic structures and transport proper- electronic structures, including band structures and density of
ties of SnS–SnSe nanoribbon lateral heterostructures are inves- states (DOS), were studied. They are shown in Fig. S5–S8 (ESI†).
tigated. The results show that all the armchair nanoribbons are Clearly, all the zigzag ribbons are metallic since two bands
semiconductors and have an indirect-to-direct transition with cross the Fermi level, which are highlighted by red and blue
the expanding width of the ribbon. In contrast, all the zigzag lines, respectively, and their states are distributed both above
nanoribbons are metallic. The transport properties of the and below the Fermi level. The electronic structures of the
lateral SnSNR–SnSeNR heterostructures are discussed in detail armchair nanoribbons should be analysed in detail for their
in the following section. The zigzag SnS–SnSe nanoribbons tuneable band structure, which changes with their width.
exhibit the NDR effect, which is independent of the nanoribbon Fig. 1b shows that the band gaps of the armchair SnSNRs
width. For the armchair SnS–SnSe nanoribbons, a low current and SnSeNRs with increasing width fluctuate. This means
through the nanoribbon under low biases is observed. These that the nanoribbons of the group-IV monochalcogenides
data indicate that the SnSNR–SnSeNR lateral heterostructures can be regulated by varying their widths. Similar phenomena
have potential applications in the next-generation of nanodevices. have been reported for MoS2 nanoribbons and graphene nano-
This work may provide more guidance in the design of nanodevices ribbons. The band gaps of the armchair SnSNRs are in the
based on other two-dimensional materials, such as group-6 TMDs range of 1.3–1.45 eV and the band gaps of the SnSeNRs have an
and group-10 TMDs.42–45 energy range of 0.8–1.2 eV, which is smaller than that of the
SnSNRs. The bandgaps are significantly transformed between
indirect and direct gaps, as colored in Fig. 1b. For the SnSNRs,
2 Computational methods ribbons with a width of 7A and 11A are indirect-gap semicon-
ductors while 6A-, 8A-, and 10A-SnSeNRs are indirect-gap
The atomistix toolkit (ATK) code package based on density
semiconductors. Details of these band structures are displayed
functional theory combined with the nonequilibrium Green’s
in Fig. S5 and S6 (ESI†). These interesting phenomena can be
function and Vienna ab initio simulation package (VASP) were
explained by the quantum confinement effect.
employed in this work to perform the calculations.46–48 For ATK,
the generalized gradient approximation (GGA) of Perdew–Burke–
3.2 Transport properties of SnSNR–SnSeNR heterostructure
Ernzerhof (PBE) was used to describe the exchange–correlation
nanoribbons
potential. The SG15 pseudopotentials, which are considered to
be the state of the art for norm-conserving pseudopotentials, and As has been mentioned above, two-dimensional heterostructures
medium basis sets were employed in the transport calculation. could be potential candidates for the design of nanodevices.
The Kohn–Sham Hamiltonian was evaluated in a real space grid Previous works demonstrated that good electronic transport can
with a density mesh cut-off of 500 eV. The Brillouin zone be obtained from pristine MX nanoribbons. Despite this, their
integration was performed using a 1 1 11 Monkhorst–Pack heterostructure nanoribbons have not been studied systemati-
k-point sampling for the electronic structures and a 1 1 100 cally. In this section, the transport properties of both armchair
sampling for the transport calculations. The convergence criter- and zigzag SnSNR–SnSeNR heterostructure nanoribbons are
ion for the total energy was set at a value of 10 5 eV. All the explored. The two-probe device configuration of a 6A-SnSNR–
geometries were fully relaxed until the force on each atom SnSeNR is presented in Fig. 2a. It consists of three regions: a left
reached less than 0.01 eV Å 1. For VASP, ion–electron inter- electrode, a right electrode, and a central region. In the ATK, the
actions were described by a projected augmented wave, in which left and the right electrodes are periodic and perpendicular to
the exchange–correlation functional was Perdew–Burke–Ernzer-
hof within the generalized gradient approximation. Numerical
convergence was achieved with thresholds of 10 5 eV (10 6 eV
for DOS calculations) in energy and 10 2 eV Å 1 in force with a
cutoff energy of 500 eV. Furthermore, a vacuum spacing of at
least 10 Å was added in the direction perpendicular to the z axis
to avoid the interaction between adjacent layers.
This journal is © the Owner Societies 2019 Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 | 9297
PCCP Paper
9298 | Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 This journal is © the Owner Societies 2019
Paper PCCP
This journal is © the Owner Societies 2019 Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 | 9299
PCCP Paper
7Z-SnSNR–SnSeNR and 8Z-SnSNR–SnSeNR, respectively. Similarly, Research & Practice Innovation Program of Jiangsu Province
6A-SnSNR–SnSeNR, 7A-SnSNR–SnSeNR, and 8A-SnSNR–SnSeNR (SJCX18_0727), and the project of Zhenjiang key laboratory of
exhibit similar transport properties. The current through the advanced sensing materials and devices (No. SS2018001).
nanoribbon is very low (only about 10 5–10 2 nA) under a low
bias. Then, the current increases linearly with the voltage and
reaches the maximum current. Specifically, the current reaches a References
maximum current of 497 nA for 7A-SnSNR–SnSeNR, which is
much higher than that of 6A-SnSNR–SnSeNR. The current of 1 A. K. Geim and K. S. Novoselov, Nat. Mater., 2007, 6,
8A-SnSNR–SnSeNR decreases in the range of 0.9–1.0 V, which is 183–191.
mainly due to the decrease of the transmission spectrum. This is 2 B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti and
consistent with the above conclusion that the decrease in the A. Kis, Nat. Nanotechnol., 2011, 6, 147–150.
current is induced by the decrease of the transmission coefficients 3 Z. Y. Yin, H. Li, H. Li, L. Jiang, Y. M. Shi, Y. H. Sun, G. Lu,
near the Fermi level. The bias-dependent transmission spectra of Q. Zhang, X. D. Chen and H. Zhang, ACS Nano, 2012, 6,
7A- and 8A-SnSNR–SnSeNR, and 7Z- and 8Z-SnSNR–SnSeNR were 74–80.
also calculated and are presented in Fig. S10–S13 (ESI†). They 4 F. Schwierz, Nat. Nanotechnol., 2010, 5, 487–496.
reasonably explain the I–V curves of 7Z- and 8Z-SnSNR–SnSeNR, 5 K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang,
and 7A- and 8A-SnSNR–SnSeNR. Y. Zhang, S. V. Dubonos, I. V. Grigorieva and A. A. Firsov,
Science, 2004, 306, 666–669.
6 L. Li, Y. Yu, G. J. Ye, Q. Ge, X. Ou, H. Wu, D. Feng, X. H.
3 Conclusions Chen and Y. Zhang, Nat. Nanotechnol., 2014, 9, 372–377.
In summary, the electronic structures and the transport pro- 7 Y. Cao, V. Fatemi, S. Fang, K. Watanabe, T. Taniguchi,
perties of SnSNR–SnSeNR were investigated by using first- E. Kaxiras and P. Jarillo-Herrero, Nature, 2018, 556, 43–50.
principles calculations combined with nonequilibrium Green’s 8 O. Lopez-Sanchez, D. Lembke, M. Kayci, A. Radenovic and
function theory. The results demonstrate that armchair SnSNRs A. Kis, Nat. Nanotechnol., 2013, 8, 497–501.
and SnSeNRs are semiconductors, independent of their ribbon 9 R. Krishna Kumar, D. A. Bandurin, F. M. D. Pellegrino,
width. Their band gaps fluctuate with the ribbon width and Y. Cao, A. Principi, H. Guo, G. H. Auton, M. Ben Shalom,
have an indirect-to-direct transition. In contrast, SnS and SnSe L. A. Ponomarenko, G. Falkovich, K. Watanabe, T. Taniguchi,
nanoribbons with zigzag edges are metals and have similar I. V. Grigorieva, L. S. Levitov, M. Polini and A. K. Geim,
band structures. The calculations on electronic transport reveal Nat. Phys., 2017, 13, 1182–1185.
that 6A-SnSNR–SnSeNR exhibits a wide transmission gap near 10 Y. Cao, V. Fatemi, A. Demir, S. Fang, S. L. Tomarken, J. Y.
the Fermi level and low current through the lateral hetero- Luo, J. D. Sanchez-Yamagishi, K. Watanabe, T. Taniguchi,
structure in the I–V curve. However, the I–V curve of 6Z-SnSNR– E. Kaxiras, R. C. Ashoori and P. Jarillo-Herrero, Nature, 2018,
SnSeNR exhibits an interesting negative differential resistive 556, 80–84.
effect with bias voltage in the range of 0.3–0.6 V. This is 11 L. C. Gomes and A. Carvalho, Phys. Rev. B: Condens. Matter
induced by the decrease of the bias-dependent transmission Mater. Phys., 2015, 92, 085406.
coefficient within the voltage window. In addition, the 12 A. K. Singh and R. G. Hennig, Appl. Phys. Lett., 2014,
transport properties of 7Z- and 8Z-SnSNR–SnSeNR, and 105, 042103.
7A- and 8A-SnSNR–SnSeNR were also investigated in order to 13 Z. Ma, B. Wang, L. Ou, Y. Zhang, X. Zhang and Z. Zhou,
study the odd–even effect in the electronic transport. It was Nanotechnology, 2016, 27, 415203.
demonstrated that 7A- and 8A-SnSNR–SnSeNR, and 7Z- and 14 S. D. Guo and Y. H. Wang, J. Appl. Phys., 2017, 121, 034302.
8Z-SnSNR–SnSeNR exhibit similar transport properties to those 15 P. Z. Hanakata, A. Carvalho, D. K. Campbell and H. S. Park,
of 6A-SnSNR–SnSeNR and 6Z-SnSNR–SnSeNR, respectively, Phys. Rev. B, 2016, 94, 035304.
independent of the nanoribbon width. The results demonstrate 16 Q. Wang, W. Yu, X. Fu, C. Qiao, C. Xia and Y. Jia, Phys.
that the SnSNR–SnSeNR lateral heterostructures have potential Chem. Chem. Phys., 2016, 18, 8158–8164.
applications in next-generation nanodevices and may provide 17 Z. Tian, C. Guo, M. Zhao, R. Li and J. Xue, ACS Nano, 2017,
more guidance in the design of nanodevices. 11, 2219–2226.
18 R. Li, H. Cao and J. Dong, Phys. Lett. A, 2017, 381,
3747–3753.
Conflicts of interest 19 M. Kar, B. Rajbanshi, S. Pal and P. Sarkar, J. Phys. Chem. C,
2018, 122, 5731–5741.
There are no conflicts to declare. 20 T. Hu and J. Dong, Phys. Chem. Chem. Phys., 2016, 18,
32514–32520.
Acknowledgements 21 R. Ibragimova, M. Ganchenkova, S. Karazhanov and
E. S. Marstein, Philos. Mag., 2017, 98, 710–726.
We acknowledge the support from the National Natural Science 22 Y. Hu, S. Zhang, S. Sun, M. Xie, B. Cai and H. Zeng, Appl.
Foundation of China (No. 51801075, 91750112), Postgraduate Phys. Lett., 2015, 107, 122107.
9300 | Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 This journal is © the Owner Societies 2019
Paper PCCP
23 Y. Huang, C. Ling, H. Liu and S. Wang, RSC Adv., 2014, 4, W. H. Chang, K. Suenaga and L. J. Li, Science, 2015, 349,
6933–6938. 524–528.
24 Y. Zhang, B. Shang, L. Li and J. Lei, RSC Adv., 2017, 7, 41 K. Cheng, Y. Guo, N. N. Han, Y. Su, J. F. Zhang and
30327–30333. J. J. Zhao, J. Mater. Chem. C, 2017, 5, 3788–3795.
25 A. K. Deb and V. Kumar, Phys. Status Solidi B, 2017, 42 C. J. Zhou, X. S. Wang, S. Raju, Z. Y. Lin, D. Villaroman,
254, 1600379. B. L. Huang, H. L. W. Chan, M. S. Chan and Y. Chai,
26 Z. Y. Li, M. Y. Liu, Y. Huang, Q. Y. Chen, C. Cao and Y. He, Nanoscale, 2015, 7, 8695–8700.
Phys. Chem. Chem. Phys., 2017, 20, 214–220. 43 C. J. Zhou, Y. D. Zhao, S. Raju, Y. Wang, Z. Y. Lin, M. S. Chan
27 H. I. Sirikumara and T. Jayasekera, J. Phys.: Condens. Matter, and Y. Chai, Adv. Funct. Mater., 2016, 26, 4223–4230.
2017, 29, 425501. 44 Y. D. Zhao, J. S. Qiao, P. Yu, Z. X. Hu, Z. Y. Lin, S. P. Lau,
28 L. Huang, F. Wu and J. Li, J. Chem. Phys., 2016, 144, 114708. Z. Liu, W. Ji and Y. Chai, Adv. Mater., 2016, 28, 2399–2407.
29 Y. Xu, H. Zhang, H. Shao, G. Ni, J. Li, H. Lu, R. Zhang, 45 Y. D. Zhao, J. S. Qiao, Z. H. Yu, P. Yu, K. Xu, S. P. Lau,
B. Peng, Y. Zhu, H. Zhu and C. M. Soukoulis, Phys. Rev. B, W. Zhou, Z. Liu, X. R. Wang, W. Ji and Y. Chai, Adv. Mater.,
2017, 96, 245421. 2017, 29, 1604230.
30 M. J. Zhang, Y. P. An, Y. Q. Sun, D. P. Wu, X. N. Chen, 46 Atomistix ToolKit version 2017.1, QuantumWise A/S.
T. X. Wang, G. L. Xu and K. Wang, Phys. Chem. Chem. Phys., 47 M. Brandbyge, J. L. Mozos, P. Ordejón, J. Taylor and
2017, 19, 17210–17215. K. Stokbro, Phys. Rev. B: Condens. Matter Mater. Phys.,
31 F. Li, X. Liu, Y. Wang and Y. Li, J. Mater. Chem. C, 2016, 4, 2002, 65, 165401.
2155–2159. 48 G. Kresse and J. Furthmuller, Phys. Rev. B: Condens. Matter
32 K. S. Novoselov, A. Mishchenko, A. Carvalho and A. H. Mater. Phys., 1996, 54, 11169.
Castro Neto, Science, 2016, 353, aac9439. 49 Y. P. An, M. J. Zhang, D. P. Wu, Z. M. Fu and K. Wang,
33 M. P. Levendorf, C. J. Kim, L. Brown, P. Y. Huang, R. W. J. Mater. Chem. C, 2016, 4, 10962–10966.
Havener, D. A. Muller and J. Park, Nature, 2012, 488, 627–632. 50 Y. P. An, M. J. Zhang, H. X. Da, Z. M. Fu, Z. Y. Jiao and
34 Z. Liu, L. Ma, G. Shi, W. Zhou, Y. Gong, S. Lei, X. Yang, Z. Y. Liu, J. Phys. D: Appl. Phys., 2016, 49, 245304.
J. Zhang, J. Yu, K. P. Hackenberg, A. Babakhani, J. C. Idrobo, 51 Y. P. An, J. T. Jiao, Y. S. Hou, H. Wang, R. D. Wu, C. Y. Liu,
R. Vajtai, J. Lou and P. M. Ajayan, Nat. Nanotechnol., 2013, 8, X. N. Chen, T. X. Wang and K. Wang, J. Phys.: Condens.
119–124. Matter, 2019, 31, 065301.
35 X. Duan, C. Wang, J. C. Shaw, R. Cheng, Y. Chen, H. Li, 52 Y. P. An, W. Ji and Z. Q. Yang, J. Phys. Chem. C, 2012, 116,
X. Wu, Y. Tang, Q. Zhang, A. Pan, J. Jiang, R. Yu, Y. Huang 5915–5919.
and X. Duan, Nat. Nanotechnol., 2014, 9, 1024–1030. 53 Y. P. An, Y. Q. Sun, M. J. Zhang, J. T. Jiao, D. P. Wu,
36 A. K. Geim and I. V. Grigorieva, Nature, 2013, 499, 419–425. T. X. Wang and K. Wang, IEEE Trans. Electron Devices,
37 Y. Gong, J. Lin, X. Wang, G. Shi, S. Lei, Z. Lin, X. Zou, G. Ye, 2018, 65, 4646–4651.
R. Vajtai, B. I. Yakobson, H. Terrones, M. Terrones, 54 Y. P. An, Y. Q. Sun, J. T. Jiao, M. J. Zhang, K. Wang,
B. K. Tay, J. Lou, S. T. Pantelides, Z. Liu, W. Zhou and X. N. Chen, D. P. Wu, T. X. Wang, Z. M. Fu and Z. Y. Jiao,
P. M. Ajayan, Nat. Mater., 2014, 13, 1135–1142. Org. Electron., 2017, 50, 43–47.
38 J. H. Yu, H. R. Lee, S. S. Hong, D. Kong, H. W. Lee, H. Wang, 55 Y. P. An, J. T. Jiao, Y. S. Hou, H. Wang, D. P. Wu, T. X. Wang,
F. Xiong, S. Wang and Y. Cui, Nano Lett., 2015, 15, 1031–1035. Z. M. Fu, G. L. Xu and R. Q. Wu, Phys. Chem. Chem. Phys.,
39 J. E. Padilha, A. Fazzio and A. J. da Silva, Phys. Rev. Lett., 2018, 20, 21552–21556.
2015, 114, 066803. 56 W. H. Duan, Z. Y. Li, H. Y. Qian, J. Wu and B. L. Gu, Phys.
40 M. Y. Li, Y. M. Shi, C. C. Cheng, L. S. Lu, Y. C. Lin, Rev. Lett., 2008, 100, 206802.
H. L. Tang, M. L. Tsai, C. W. Chu, K. H. Wei, J. H. He, 57 Y. P. An and Z. Q. Yang, Appl. Phys. Lett., 2011, 99, 192102.
This journal is © the Owner Societies 2019 Phys. Chem. Chem. Phys., 2019, 21, 9296--9301 | 9301