Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain

doi:10.1088/1674-1056/ab8a39

Abstract Van der Waals (vdW) heterostructures have attracted significant attention because of their widespread applications in nanoscale devices. In the present work, we investigate the electronic structures of germanane/antimonene vdW heterostructure in response to normal strain and an external electric field by using the first-principles calculations based on density functional theory (DFT). The results demonstrate that the germanane/antimonene vdW heterostructure behaves as a metal in a [-1, -0.6] V/Å range, while it is a direct semiconductor in a [-0.5, 0.2] V/Å range, and it is an indirect semiconductor in a [0.3, 1.0] V/Å range. Interestingly, the band alignment of germanane/antimonene vdW heterostructure appears as type-Ⅱ feature both in a [-0.5, 0.1] range and in a [0.3, 1] V/Å range, while it shows the type-I character at 0.2 V/Å. In addition, we find that the germanane/antimonene vdW heterostructure is an indirect semiconductor both in an in-plane biaxial strain range of [-5%, -3%] and in an in-plane biaxial strain range of [3%, 5%], while it exhibits a direct semiconductor character in an in-plane biaxial strain range of [-2%, 2%]. Furthermore, the band alignment of the germanane/antimonene vdW heterostructure changes from type-Ⅱ to type-I at an in-plane biaxial strain of -3%. The adjustable electronic structure of this germanane/antimonene vdW heterostructure will pave the way for developing the nanoscale devices.

Keywords: germanane/antimonene vdW heterostructure electronic structures external electric field strain first-principles calculations

Received: 03 March 2020
Revised: 13 April 2020
Accepted manuscript online:

PACS:	61.72.uj	(III-V and II-VI semiconductors)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	74.78.Fk	(Multilayers, superlattices, heterostructures)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11864011).

Corresponding Authors: Xing-Yi Tan
E-mail: tanxy@sanxiau.edu.cn

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Xing-Yi Tan(谭兴毅), Li-Li Liu(刘利利), Da-Hua Ren(任达华) Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain 2020 Chin. Phys. B 29 076102

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V and Firsov A A 2004 Science 306 666
[2]	Gibaja C, Rodriguez-San-Miguel D, Ares P, Gómez-Herrero J, Varela M, Gillen R, Maultzsch J, Hauke F, Hirsch A and Abellán G 2016 Angew. Chem. Int. Edit. 55 14345
[3]	Ji J, Song X, Liu J, Yan Z, Huo C, Zhang S, Su M, Liao L, Wang W and Ni Z 2016 Nat. Commun. 7 13352
[4]	Singh D, Gupta S K, Sonvane Y and Lukačević I 2016 J. Mater. Chem. C 4 6386
[5]	Zhang S, Yan Z, Li Y, Chen Z and Zeng H 2015 Angew. Chem. Int. Edit. 54 3112
[6]	Bianco E, Butler S, Jiang S, Restrepo O D, Windl W and Goldberger J E 2013 ACS Nano 7 4414
[7]	Wei W, Dai Y, Huang B and Jacob T 2013 Phys. Chem. Chem. Phys. 15 8789
[8]	Madhushankar B, Kaverzin A, Giousis T, Potsi G, Gournis D, Rudolf P, Blake G, Van Der Wal C and Van Wees B 2017 2D Mater. 4 021009
[9]	Zhou L, Kou L, Sun Y, Felser C, Hu F, Shan G, Smith S C, Yan B and Frauenheim T 2015 Nano Lett. 15 7867
[10]	Huang C, Du Y, Wu H, Xiang H, Deng K and Kan E 2018 Phys. Rev. Lett. 120 147601
[11]	Huang C, Zhou J, Wu H, Deng K, Jena P and Kan E 2017 Phys. Rev. B 95 045113
[12]	Guo Y, Dai J, Zhao J, Wu C, Li D, Zhang L, Ning W, Tian M, Zeng X C and Xie Y 2014 Phys. Rev. Lett. 113 157202
[13]	Li S L, Tsukagoshi K, Orgiu E and Samorí P 2016 Chem. Soc. Rev. 45 118
[14]	Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N and Strano M S 2012 Nat. Nanotechnol. 7 699
[15]	Jariwala D, Sangwan V K, Lauhon L J, Marks T J and Hersam M C 2014 ACS Nano 8 1102
[16]	Qian X, Liu J, Fu L and Li J 2014 Science 346 1344
[17]	Liu L, Feng Y and Shen Z 2003 Phys. Rev. B 68 104102
[18]	Preobrajenski A, Nesterov M, Ng M L, Vinogradov A and Mårtensson N 2007 Chem. Phys. Lett. 446 119
[19]	Schedin F, Geim A K, Morozov S V, Hill E, Blake P, Katsnelson M and Novoselov K S 2007 Nat. Mater. 6 652
[20]	Geim A K and Grigorieva I V 2013 Nature 499 419
[21]	Novoselov K, Mishchenko A, Carvalho A and Neto A C 2016 Science 353 aac9439
[22]	Liu Y, Weiss N O, Duan X, Cheng H C, Huang Y and Duan X 2016 Nat. Rev. Mater. 1 16042
[23]	Jariwala D, Marks T J and Hersam M C 2017 Nat. Mater. 16 170
[24]	Ares P, Aguilar-Galindo F, Rodríguez-San-Miguel D, Aldave D A, Díaz-Tendero S, Alcamí M, Martín F, Gómez-Herrero J and Zamora F 2016 Adv. Mater. 28 6332
[25]	Lei T, Liu C, Zhao J L, Li J M, Li Y P, Wang J O, Wu R, Qian H J, Wang H Q and Ibrahim K 2016 J. Appl. Phys. 119 015302
[26]	Fortin-Deschênes M, Waller O, Mentes T, Locatelli A, Mukherjee S, Genuzio F, Levesque P, Hébert A, Martel R and Moutanabbir O 2017 Nano Lett. 17 4970
[27]	Wu X, Shao Y, Liu H, Feng Z, Wang Y L, Sun J T, Liu C, Wang J O, Liu Z L and Zhu S Y 2017 Adv. Mater. 29 1605407
[28]	Wang G, Pandey R and Karna S P 2015 ACS Appl. Mater. Inte. 7 11490
[29]	Zhao M, Zhang X and Li L 2015 Sci. Rep. 5 16108
[30]	Ares P, Aguilar-Galindo F, Rodríguez-San-Miguel D, Aldave D A, Díaz-Tendero S, Alcamí M, Martín F, Gómez-Herrero J and Zamora F 2016 Adv. Mater. 28 6515
[31]	Pizzi G, Gibertini M, Dib E, Marzari N, Iannaccone G and Fiori G 2016 Nat. Commun. 7 12585
[32]	Zhang Z, Zhang Y, Xie Z, Wei X, Guo T, Fan J, Ni L, Tian Y, Liu J and Duan L 2019 Phys. Chem. Chem. Phys. 21 5627
[33]	Wang N, Cao D, Wang J, Liang P, Chen X and Shu H 2017 J. Mater. Chem. C 5 9687
[34]	Wang X, Quhe R, Cui W, Zhi Y, Huang Y, An Y, Dai X, Tang Y, Chen W and Wu Z 2018 Carbon 129 738
[35]	Li L, Lu S Z, Pan J, Qin Z, Wang Y Q, Wang Y, Cao G Y, Du S and Gao H J 2014 Adv. Mater. 26 4820
[36]	Ghosh R K, Brahma M and Mahapatra S 2014 IEEE T. Electron. Dev. 61 2309
[37]	Li Y and Chen Z 2014 J. Phys. Chem. C 118 1148
[38]	Zhang R W, Zhang C W, Ji W X, Li F, Ren M J, Li P, Yuan M and Wang P J 2015 Phys. Chem. Chem. Phys. 17 12194
[39]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[40]	Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[41]	Brandbyge M, Mozos J L, Ordejón P, Taylor J and Stokbro K 2002 Phys. Rev. B 65 165401
[42]	ToolKit A 2014 S http://www.quantumwise.com
[43]	Lee K, Murray E D, Kong L, Lundqvist B I and Langreth D C 2010 Phys. Rev. B 82 081101
[44]	Garcia J C, De Lima D B, Assali L V and Justo J F 2011 J. Phys. Chem. C 115 13242
[45]	Lu H, Gao J, Hu Z and Shao X 2016 RSC Adv. 6 102724
[46]	Chen X, Yang Q, Meng R, Jiang J, Liang Q, Tan C and Sun X 2016 J. Mater. Chem. C 4 5434
[47]	Wang S and Yu J 2018 Thin Solid Films 654 107
[48]	Wang S and Yu J 2018 Appl. Phys. A 124 487
[49]	Guo X, Li D and Xi L 2018 Chin. Phys. B 27 097506
[50]	Zhang P, Wang J and Duan X M 2016 Chin. Phys. B 25 037302
[51]	Wang S K and Jun W 2015 Chin. Phys. B 24 037202
[52]	Zhang L, He D W and He J Q 2019 Chin. Phys. B 28 087201

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Tunable electronic structures of germanane/antimonene van der Waals heterostructures using an external electric field and normal strain

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