Band structure of silicon and germanium thin films based on first principles

doi:10.1088/1674-1056/26/3/037302

中国物理B ›› 2017, Vol. 26 ›› Issue (3): 37302-037302.doi: 10.1088/1674-1056/26/3/037302

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Band structure of silicon and germanium thin films based on first principles

Xue-Ke Wu(吴学科), Wei-Qi Huang(黄伟其), Zhong-Mei Huang(黄忠梅), Chao-Jian Qin(秦朝建), Tai-Ge Dong(董泰阁), Gang Wang(王刚), Yan-Lin Tang(唐延林)

1 College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China;
2 Institute of Nanophotonic Physics, Guizhou University, Guiyang 550025, China;
3 State Key Laboratory of Surface Physics, Key Laboratory of Micro and Nano Photonic Structures(Ministry of Education), and Department of Physics, Fudan University, Shanghai 200433, China;
4 State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550003, China

收稿日期:2016-09-19 修回日期:2016-11-30 出版日期:2017-03-05 发布日期:2017-03-05
通讯作者: Wei-Qi Huang, Yan-Lin Tang E-mail:wqhang@gzu.edu.cn;tylgzu@163.com
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11264007 and 61465003).

Band structure of silicon and germanium thin films based on first principles

Xue-Ke Wu(吴学科)^1,2, Wei-Qi Huang(黄伟其)², Zhong-Mei Huang(黄忠梅)³, Chao-Jian Qin(秦朝建)⁴, Tai-Ge Dong(董泰阁)², Gang Wang(王刚)², Yan-Lin Tang(唐延林)²

1 College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China;
2 Institute of Nanophotonic Physics, Guizhou University, Guiyang 550025, China;
3 State Key Laboratory of Surface Physics, Key Laboratory of Micro and Nano Photonic Structures(Ministry of Education), and Department of Physics, Fudan University, Shanghai 200433, China;
4 State Key Laboratory of Ore Deposit Geochemistry, Institute of Geochemistry, Chinese Academy of Sciences, Guiyang 550003, China

Received:2016-09-19 Revised:2016-11-30 Online:2017-03-05 Published:2017-03-05
Contact: Wei-Qi Huang, Yan-Lin Tang E-mail:wqhang@gzu.edu.cn;tylgzu@163.com
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11264007 and 61465003).

摘要/Abstract

摘要： In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory (DFT) with the generalized gradient approximation (GGA) are carried out to investigate the energy band gap structure on silicon (Si) and germanium (Ge) nanofilms. Simulation results show that the band gaps in Si (100) and Ge (111) nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and 7.25 nm respectively, but the band gaps of Si (111) and Ge (110) nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si (110) and Ge (100) nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si^(1-x)/2Ge^xSi^(1-x)/2 sandwich structure become the direct-gap structure in a certain area whether (111) or (100) surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.

关键词: direct band gap, first principles calculation, quantum confinement effect, nanofilms

Abstract: In nanomaterials, optical anisotropies reveal a fundamental relationship between structural and optical properties, in which directional optical properties can be exploited to enhance the performance of optoelectronic devices. First principles calculation based on density functional theory (DFT) with the generalized gradient approximation (GGA) are carried out to investigate the energy band gap structure on silicon (Si) and germanium (Ge) nanofilms. Simulation results show that the band gaps in Si (100) and Ge (111) nanofilms become the direct-gap structure in the thickness range less than 7.64 nm and 7.25 nm respectively, but the band gaps of Si (111) and Ge (110) nanofilms still keep in an indirect-gap structure and are independent on film thickness, and the band gaps of Si (110) and Ge (100) nanofilms could be transferred into the direct-gap structure in nanofilms with smaller thickness. It is amazing that the band gaps of Si^(1-x)/2Ge^xSi^(1-x)/2 sandwich structure become the direct-gap structure in a certain area whether (111) or (100) surface. The band structure change of Si and Ge thin films in three orientations is not the same and the physical mechanism is very interesting, where the changes of the band gaps on the Si and Ge nanofilms follow the quantum confinement effects.

Key words: direct band gap, first principles calculation, quantum confinement effect, nanofilms

中图分类号: (Surface states, band structure, electron density of states)

73.20.At

78.66.Db (Elemental semiconductors and insulators)

吴学科, 黄伟其, 黄忠梅, 秦朝建, 董泰阁, 王刚, 唐延林. Band structure of silicon and germanium thin films based on first principles[J]. 中国物理B, 2017, 26(3): 37302-037302.

Xue-Ke Wu(吴学科), Wei-Qi Huang(黄伟其), Zhong-Mei Huang(黄忠梅), Chao-Jian Qin(秦朝建), Tai-Ge Dong(董泰阁), Gang Wang(王刚), Yan-Lin Tang(唐延林). Band structure of silicon and germanium thin films based on first principles[J]. Chin. Phys. B, 2017, 26(3): 37302-037302.

参考文献 25

[1]	Canham L T 1990 Appl. Phys. Lett. 57 1046
[2]	Wolkin M V, Jorne J, Fauchet P M, Allan G and Delerue C 1999 Phys. Rev. Lett. 82 197
[3]	Qin G G and Li Y J 2003 Phys. Rev. B 68 085309
[4]	Huang W Q, Huang Z M, Cheng H Q, Miao X J, Shu Q, Liu S R and Qin C J 2012 Appl. Phys. Lett. 101 171601
[5]	Huang W Q, Huang Z M, Miao X J, Yin J, Zhou N J, Liu S R and Qin C J 2014 Acta Phys. Sin. 63 034201 (in Chinese)
[6]	Oh Y, Lee I, Kim S, Lee J and Chang K 2015 Sci. Rep. 5 18086
[7]	Canham L T, Leong W Y, Beale M I J, Cox T I and Taylor L 1992 Appl. Phys. Lett. 61 2563
[8]	Mutti P, Ghislotti G, Bertoni S, Bonoldi L, Cerofolini G F, Meda L, Grilli E and Guzzi M 1995 Appl. Phys. Lett. 66 851
[9]	Sham T K, Naftel S J, Kim P S G, Sammynaiken R, Tang Y H, Coulthard I, Moewes A, Freeland J W, Hu Y F and Lee S T 2004 Phys. Rev. B 70 045313
[10]	Diehl L, Menteşe S, Müller E, Grützmacher D, Sigg H, Gennser U, Sagnes I, Campidelli Y, Kermarrec O, Bensahel D and Faist J 2002 Appl. Phys. Lett. 81 4700
[11]	Jensen I J T, Ulyashin A G and Løvvik O M 2016 J. Appl. Phys. 119 015702
[12]	Spencer M, Morishita T, Mikami M, Snook I K, Sugiyamawd Y and Nakanod H 2011 Phys. Chem. Chem. Phys. 13 15418
[13]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys. Condens. Matter 14 2717
[14]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[15]	Stampfl C and van de Walle C G 1999 Phys. Rev. B 59 5521
[16]	Kholod A N, Saúl A, Fuhr J D and Borisenko V E 2000 Phys. Rev. B 62 12949
[17]	Kholod A N, Borisenko V E, Saúl A, Arnaud d'Avitaya F and Fuhr J 2001 Opt. Mater. 17 61
[18]	Xia N, Yuan L F and Yang J 2014 Theor. Chem. Acc. 133 1535
[19]	Wang X Q, Li H D and Wang J T 2012 Phys. Chem. Chem. Phys. 14 3031
[20]	Wei W, Dai Y, Huang B and Jacob T 2013 Phys. Chem. Chem. Phys. 15 8789
[21]	Lin L, Li Z, Feng J and Zhang Z 2013 Phys. Chem. Chem. Phys. 15 6063
[22]	Proot J P, Delerue C and Allan G 1992 Appl. Phys. Lett. 61 1948
[23]	Hybertsen M S 1994 Phys. Rev. Lett. 72 1514
[24]	Lu Z H, Lockwood D J and Baribeau J M 1995 Nature 378 258
[25]	Lockwood D J, Lu Z H and Baribeau J M 1996 Phys. Rev. Lett. 76 539

Band structure of silicon and germanium thin films based on first principles

Band structure of silicon and germanium thin films based on first principles

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 25

相关文章 15

Metrics

本文评价

推荐阅读 0

[1]	Zhizheng Gu(顾志政), Shuang Yu(于爽), Zhirong Xu(徐知荣), Qi Wang(王琪), Tianxiang Duan(段天祥), Xinxin Wang(王鑫鑫), Shijie Liu(刘世杰), Hui Wang(王辉), and Hui Du(杜慧). First-principles study of a new BP₂ two-dimensional material[J]. 中国物理B, 2022, 31(8): 86107-086107.
[2]	Hao Peng(彭浩), Xin Jin(金鑫), Yang Song(宋洋), and Shixuan Du(杜世萱). First principles study of hafnium intercalation between graphene and Ir(111) substrate[J]. 中国物理B, 2022, 31(10): 106801-106801.
[3]	Guijiang Li(李贵江), Enke Liu(刘恩克), Guodong Liu(刘国栋), Wenhong Wang(王文洪), and Guangheng Wu(吴光恒). Density functional theory investigation on lattice dynamics, elastic properties and origin of vanished magnetism in Heusler compounds CoMnVZ (Z= Al, Ga)[J]. 中国物理B, 2021, 30(8): 83103-083103.
[4]	Feng Lu(卢峰), Jintao Cui(崔锦韬), Pan Liu(刘盼), Meichen Lin(林玫辰), Yahui Cheng(程雅慧), Hui Liu(刘晖), Weichao Wang(王卫超), Kyeongjae Cho, and Wei-Hua Wang(王维华). High-throughput identification of one-dimensional atomic wires and first principles calculations of their electronic states[J]. 中国物理B, 2021, 30(5): 57304-057304.
[5]	伍义远, 朱雪良, 杨恒玉, 王志光, 李玉红, 王保田. First principles calculations on the thermoelectric properties of bulk Au₂S with ultra-low lattice thermal conductivity[J]. 中国物理B, 2020, 29(8): 87202-087202.
[6]	熊伦, 李强, 杨成福, 谢清爽, 张俊然. A high-pressure study of Cr₃C₂ by XRD and DFT[J]. 中国物理B, 2020, 29(8): 86401-086401.
[7]	王杨, 张忻, 刘燕琴, 张久兴, 岳明. Significant role of nanoscale Bi-rich phase in optimizing thermoelectric performance of Mg₃Sb₂[J]. 中国物理B, 2020, 29(6): 67201-067201.
[8]	孙敏, 王崇愚, 刘吉平. Anisotropic elastic properties and ideal uniaxial compressive strength of TiB₂ from first principles calculations[J]. 中国物理B, 2018, 27(7): 77103-077103.
[9]	徐向阳, 柴常春, 樊庆扬, 杨银堂. Theoretical prediction of new C-Si alloys in C2/m-20 structure[J]. 中国物理B, 2017, 26(4): 46101-046101.
[10]	王小怀, 陈城钊, 冯胜奇, 魏心源, 李云. A hybrid functional first-principles study on the band structure of non-strained Ge_1-xSn_x alloys[J]. 中国物理B, 2017, 26(12): 127402-127402.
[11]	雷军辉, 王秀峰, 林建国. Tuning electronic properties of the S₂/graphene heterojunction by strains from density functional theory[J]. 中国物理B, 2017, 26(12): 127101-127101.
[12]	M Shakil, Muhammad Zafar, Shabbir Ahmed, Muhammad Raza-ur-rehman Hashmi, M A Choudhary, T Iqbal. Theoretical calculations of structural, electronic, and elastic properties of CdSe_1-xTe_x: A first principles study[J]. 中国物理B, 2016, 25(7): 76104-076104.
[13]	聂思敏, 许霄琰, 徐刚, 方忠. Band gap anomaly and topological properties in lead chalcogenides[J]. 中国物理B, 2016, 25(3): 37311-037311.
[14]	陈燕文, 谭桢, 赵连锋, 王敬, 刘易周, 司晨, 袁方, 段文晖, 许军. Mobility enhancement of strained GaSb p-channel metal—oxide—semiconductor field-effect transistorswith biaxial compressive strain[J]. 中国物理B, 2016, 25(3): 38504-038504.
[15]	赵嵩卿, 张际蕊, 施宏杰, 闫坤坤, 黄春, 杨立敏, 杨睿, 赵昆. Infrared laser-induced fast photovoltaic effect observed in orthorhombic tin oxide film[J]. 中国物理B, 2016, 25(2): 27202-027202.