Band alignment in SiC-based one-dimensional van der Waals homojunctions

doi:10.1088/1674-1056/abfbd2

中国物理B ›› 2021, Vol. 30 ›› Issue (12): 126102-126102.doi: 10.1088/1674-1056/abfbd2

Band alignment in SiC-based one-dimensional van der Waals homojunctions

Xing-Yi Tan(谭兴毅)^1,2,†, Lin-Jie Ding(丁林杰)¹, and Da-Hua Ren(任达华)²

1 Department of Physics, Chongqing Three Gorges University, Wanzhou 404100, China;
2 School of Information Engineering, Hubei Minzu University, Enshi 445000, China

收稿日期:2021-03-25 修回日期:2021-04-24 接受日期:2021-04-27 出版日期:2021-11-15 发布日期:2021-11-30
通讯作者: Xing-Yi Tan E-mail:tanxy@sanxiau.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 11864011), the Youth Project of Scientific and Technological Research Program of Chongqing Education Commission, China (Grant Nos. KJQN202001207 and KJQN202101204), and the Fund from the Educational Commission of Hubei Province, China (Grant No. T201914).

Band alignment in SiC-based one-dimensional van der Waals homojunctions

Xing-Yi Tan(谭兴毅)^1,2,†, Lin-Jie Ding(丁林杰)¹, and Da-Hua Ren(任达华)²

1 Department of Physics, Chongqing Three Gorges University, Wanzhou 404100, China;
2 School of Information Engineering, Hubei Minzu University, Enshi 445000, China

Received:2021-03-25 Revised:2021-04-24 Accepted:2021-04-27 Online:2021-11-15 Published:2021-11-30
Contact: Xing-Yi Tan E-mail:tanxy@sanxiau.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 11864011), the Youth Project of Scientific and Technological Research Program of Chongqing Education Commission, China (Grant Nos. KJQN202001207 and KJQN202101204), and the Fund from the Educational Commission of Hubei Province, China (Grant No. T201914).

摘要/Abstract

摘要： The density functional theory method is utilized to verify the electronic structures of SiC nanotubes (SiCNTs) and SiC nanoribbons (SiCNRs) one-dimensional (1D) van der Waals homojunctions (vdWh) under an applied axial strain and an external electric field. According to the calculated results, the SiCNTs/SiCNRs 1D vdWhs are direct semiconductors with a type-II band alignment and robust electronic structures with different diameters or widths. Furthermore, the SiCNTs/SiCNRs 1D vdWhs are direct semiconductors with a type-I band alignment, respectively, in a range of[-0.3, -0.1] V/Å and[0.1, 0.3] V/Å and change into metal when the electric field intensity is equal to or higher than 0.4 V/Å. Interestingly, the SiCNTs/SiCNRs 1D vdWhs have robust electronic structures under axial strain. These findings demonstrate theoretically that the SiCNTs/SiCNRs 1D vdWhs can be employed in nanoelectronics devices.

关键词: SiCNTs/SiCNRs one-dimensional (1D) van der Waals homojunctions (vdWh), electronic structure, external electric field, axial strain

Abstract: The density functional theory method is utilized to verify the electronic structures of SiC nanotubes (SiCNTs) and SiC nanoribbons (SiCNRs) one-dimensional (1D) van der Waals homojunctions (vdWh) under an applied axial strain and an external electric field. According to the calculated results, the SiCNTs/SiCNRs 1D vdWhs are direct semiconductors with a type-II band alignment and robust electronic structures with different diameters or widths. Furthermore, the SiCNTs/SiCNRs 1D vdWhs are direct semiconductors with a type-I band alignment, respectively, in a range of[-0.3, -0.1] V/Å and[0.1, 0.3] V/Å and change into metal when the electric field intensity is equal to or higher than 0.4 V/Å. Interestingly, the SiCNTs/SiCNRs 1D vdWhs have robust electronic structures under axial strain. These findings demonstrate theoretically that the SiCNTs/SiCNRs 1D vdWhs can be employed in nanoelectronics devices.

Key words: SiCNTs/SiCNRs one-dimensional (1D) van der Waals homojunctions (vdWh), electronic structure, external electric field, axial strain

中图分类号: (III-V and II-VI semiconductors)

61.72.uj

71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 74.78.Fk (Multilayers, superlattices, heterostructures)

Xing-Yi Tan(谭兴毅), Lin-Jie Ding(丁林杰), and Da-Hua Ren(任达华). Band alignment in SiC-based one-dimensional van der Waals homojunctions[J]. 中国物理B, 2021, 30(12): 126102-126102.

Xing-Yi Tan(谭兴毅), Lin-Jie Ding(丁林杰), and Da-Hua Ren(任达华). Band alignment in SiC-based one-dimensional van der Waals homojunctions[J]. Chin. Phys. B, 2021, 30(12): 126102-126102.

参考文献

[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] Mu Y, Lan J Q, Zhou X L and Chen Q F 2019 J. Appl. Phys. 125 204301
[3] An Y, Hou Y, Gong S, Wu R, Zhao C, Wang T, Jiao Z, Wang H and Liu W 2020 Phys. Rev. B 101 075416
[4] Gupta A, Sakthivel T and Seal S 2015 Prog. Mater. Sci. 73 44
[5] Deng Y, Luo Z, Conrad N J, Liu H, Gong Y, Najmaei S, Ajayan P M, Lou J, Xu X and Ye P D 2014 ACS Nano 8 8292
[6] Liu H, Neal A T, Zhu Z, Luo Z, Xu X, Tomanek D and Ye P D 2014 ACS Nano 8 4033
[7] Mak K F, Lee C, Hone J, Shan J and Heinz T F 2010 Phys. Rev. Lett. 105 136805
[8] Radisavljevic B, Radenovic A, Brivio J, Giacometti V and Kis A 2011 Nat. Nanotechnol. 6 147
[9] Wang Q H, Kalantar-Zadeh K, Kis A, Coleman J N and Strano M S 2012 Nat. Nanotechnol. 7 699
[10] Al Balushi Z Y, Wang K, Ghosh R K, Vila R A, Eichfeld S M, Caldwell J D, Qin X, Lin Y C, DeSario P A, Stone G, Subramanian S, Paul D F, Wallace R M, Datta S, Redwing J M and Robinson J A 2016 Nat. Mater. 15 1166
[11] Ren D H, Tan X Y, Zhang T and Zhang Y 2019 Chin. Phys. B 28 086104
[12] Lu P, Huang Q, Mukherjee A and Hsieh Y L 2011 J. Mater. Chem. 21 1005
[13] Zhu H L, Bai Y J, Liu R, Lun N, Qi Y X, Han F D and Bi J Q 2011 J. Mater. Chem. 21 13581
[14] Peled A and Lellouche J P 2012 J. Mater. Chem. 22 2069
[15] Sun X H, Li C P, Wong W K, Wong N B, Lee C S, Lee S T and Teo B K 2002 J. Am. Chem. Soc. 124 14464
[16] Pei L Z, Tang Y H, Chen Y W, Guo C, Li X X, Yuan Y and Zhang Y 2006 J. Appl. Phys. 99 114306
[17] Cui H, Gong L, Yang G Z, Sun Y, Chen J and Wang C X 2011 Phys. Chem. Chem. Phys. 13 985
[18] Miyamoto Y andYu B D 2002 Appl. Phys. Lett. 80 586
[19] Zhao M W, Xia Y Y, Li F, Zhang R Q and Lee S T 2005 Phys. Rev. B 71 085312
[20] Menon M, Richter E, Mavrandonakis A, Froudakis G and Andriotis A N 2004 Phys. Rev. B 69 115322
[21] Zhang Y, Huang H 2008 Comput. Mater. Sci. 43 664
[22] Zhang Y, Ichihashi T, Landree E, Nihey F and Iijima S 1999 Science 285 1719
[23] Bekaroglu E, Topsakal M, Cahangirov S and Ciraci S 2010 Phys. Rev. B 81 075433
[24] Sahin H, Cahangirov S, Topsakal M, Bekaroglu E, Akturk E, Senger R T and Ciraci S 2009 Phys. Rev. B 80 155453
[25] Sun L, Li Y, Li Z, Li Q, Zhou Z, Chen Z, Yang J and Hou J G 2008 J. Chem. Phys. 129 174114
[26] Dean C R, Young A F, Meric I, Lee C, Wang L, Sorgenfrei S, Watanabe K, Taniguchi T, Kim P, Shepard K L and Hone J 2010 Nat. Nanotechnol. 5 722
[27] Dean C R, Wang L, Maher P, Forsythe C, Ghahari F, Gao Y, Katoch J, Ishigami M, Moon P, Koshino M, Taniguchi T, Watanabe K, Shepard K L, Hone J and Kim P 2013 Nature 497 598
[28] Ponomarenko L A, Gorbachev R V, Yu G L, Elias D C, Jalil R, Patel A A, Mishchenko A, Mayorov A S, Woods C R, Wallbank J R, Mucha-Kruczynski M, Piot B A, Potemski M, Grigorieva I V, Novoselov K S, Guinea F, Fal'ko V I and Geim A K 2013 Nature 497 594
[29] Hunt B, Sanchez-Yamagishi J D, Young A F, Yankowitz M, LeRoy B J, Watanabe K, Taniguchi T, Moon P, Koshino M, Jarillo-Herrero P and Ashoori R C 2013 Science 340 1427
[30] Zhong D, Seyler K L, Linpeng X, Cheng R, Sivadas N, Huang B, Schmidgall E, Taniguchi T, Watanabe K, McGuire M A, Yao W, Xiao D, Fu K M C and Xu X 2017 Sci. Adv. 3 e1603113
[31] Liu Y, Weiss N O, Duan X D, Cheng H C, Huang Y and Duan X F 2016 Nat. Rev. Mater. 1 16042
[32] Novoselov K S, Mishchenko A, Carvalho A and Castro Neto A H 2016 Science 353 aac9439
[33] Konstantatos G, Badioli M, Gaudreau L, Osmond J, Bernechea M, Garcia de Arquer F P, Gatti F and Koppens F H L 2012 Nat. Nanotechnol. 7 363
[34] Liu Y, Cheng R, Liao L, Zhou H, Bai J, Liu G, Liu L, Huang Y and Duan X 2011 Nat. Commun. 2 579
[35] Zhang K, Zhang Y, Zhang T, Dong W, Wei T, Sun Y, Chen X, Shen G and Dai N 2015 Nano Res. 8 743
[36] Jariwala D, Marks T J and Hersam M C 2017 Nat. Mater. 16 170
[37] Xiang R, Inoue T, Zheng Y, Kumamoto A, Qian Y, Sato Y, Liu M, Tang D, Gokhale D, Guo J, Hisama K, Yotsumoto S, Ogamoto T, Arai H, Kobayashi Y, Zhang H, Hou B, Anisimov A, Maruyama M, Miyata Y, Okada S, Chiashi S, Li Y, Kong J, Kauppinen E I, Ikuhara Y, Suenaga K and Maruyama S 2020 Science 367 537
[38] Gong M, Zhang G P, Hu H H, Kou L, Dou K P and Shi X Q 2019 J. Mater. Chem. C 7 3829
[39] Smidstrup S, Markussen T, Vancraeyveld P, Wellendorff J, Schneider J, Gunst T, Verstichel B, Stradi D, Khomyakov P, Vej-Hansen U G, Lee M-E, Chill S T, Rasmussen F, Penazz G, Corsetti F, Ojanperä A, Jensen K, Palsgaard M L N, Martinez U, Blom A, Brandbyge M and Stokbro K 2020 J. Phys.:Condens. Matter 32 015901
[40] Brandbyge M, Mozos J L, Ordejon P, Taylor J and Stokbro K 2002 Phys. Rev. B 65 165401
[41] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[42] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[43] Martyna G J, Klein M L and Tuckerman M 1992 J. Chem. Phys. 97 2635
[44] Lindsay L and Broido D A 2010 Phys. Rev. B 81 205441

Band alignment in SiC-based one-dimensional van der Waals homojunctions

Band alignment in SiC-based one-dimensional van der Waals homojunctions

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