Quantum confinement effect on electronic and optical properties of SnS

Wu Qiong; Liu Jun; Dong Qian-Min; Liu Yang; Liang Pei; Shu Hai-Bo

doi:10.7498/aps.63.067101

Abstract

The structural stabilities, electronic and optical properties of SnS bulk, monolayer, and multilayers are systematically studied by using the first-principles calculations within the density-functional theory. Our calculated results indicate that monolayer SnS can be exfoliated from its bulk, and the process is similar to the fabrication of graphene. With the reduction of layer number, the structural stabilities of SnS nanostructures become weak and their band gaps increase due to the quantum confinement effect and the layer interactions. Therefore, the optical properties of SnS can be controlled by adjusting the layer number due to the fact that the optical properties of materials depend on their electronic structures. The main optical absorption peaks of SnS bulk and nanostructures originate from the electron transitions among the orbitals of Sn-5s, 5p and S-2p. Moreover, the optical absorption peaks of SnS show obvious blue shift when SnS structure transforms from its bulk to monolayer. The present study will contribute to the application of SnS materials in the solar cells.

Keywords:

Authors and contacts

1.
College of Optical and Electronic Technology, China Jiliang University, Hangzhou 310018, China
Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 61006051, 61177050), the College students in Zhejiang province science and technology innovation activities plan, China (Grant No. 2013R409016), and the Science and Technology Department of Zhejiang Province Public Technology Research Project of China (Grant No. 2013C31068).

References

[1]	Jiang T, Cheng X A, Jiang H M, Lu Q S 2011 Acta Phys. Sin. 60 107305 (in Chinese) [江天, 程湘爱, 江厚满, 陆启生 2011 物理学报 60 107305]
[2]	Zhou C L, Wang W J, Zhao L, Li H L, Diao H W, Cao X N 2010 Acta Phys. Sin. 59 5777 (in Chinese) [周春兰, 王文静, 赵雷, 李海玲, 刁宏伟, 曹晓宁 2010 物理学报 59 5777]
[3]	Tian X N, Zhang X R, Zhang H J, Han D J, Batignani G 2004 Acta Photon. Sin. 33 838 (in Chinese) [田晓娜, 张秀荣, 张海君, 韩德俊, Batignani G 2004 光子学报 33 838]
[4]	Xu Z J, Li K Y, Sun Z P 2013 Acta Phys. Sin. 62 066801 (in Chinese) [薛振杰, 李葵英, 孙振平 2013 物理学报 62 066801]
[5]	Mitzi D B, Yuan M, Liu W, Kellock A J, Chey S J, Gignac L, Schrott A G 2009 Thin Solid Films 517 2158
[6]	Wada T, Hashimoto Y, Nishiwaki S, Satoh T, Hayashi S, Negami T, Miyake H 2001 Sol. Energ. Mat. Sol. C 67 305
[7]	Hickey S G, Waurisch C, Rellinghaus B, Eychmuller A 2008 J. Am. Chem. Soc. 130 14978
[8]	Antunez P D, Buckley J J, Brutchey R L 2011 Nanoscale 3 2399
[9]	Jayalakshmi M, Mohan R M, Choudary B M 2004 Electrochem. Commun. 6 1119
[10]	Zhang Y J, Lu J, Shen S L, Xu H R, Wang Q B 2011 Chem. Commun. 47 5226
[11]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147
[12]	Song X F, Hu J L, Zeng H B 2013 J. Mater. Chem. C 1 2952
[13]	Ataca C, Ciraci S 2011 J. Phys. Chem. C 115 13303
[14]	He M C, Zhao J 2013 Chin. Phys. B 22 016802
[15]	Deng Z T, Han D R, Liu Y 2011 Nanoscale 3 4346
[16]	Deng Z T, Cao D, He J, Lin S, Lindsay S M, Liu Y 2012 ACS Nano 6 6197
[17]	Vidal J, Lany S, Avezac M, Zunger A, Zakutayev A, Francis J, Tate J 2012 Appl. Phys. Lett. 100 032104
[18]	Parker D, Singh D J 2010 J. Appl. Phys. 108 083712
[19]	Tritsaris G A, Malone B D, Kaxiras E 2013 J. Appl. Phys. 113 233507
[20]	Kresse G, Furthmller J 1996 Comp. Mater. Sci. 6 15
[21]	Lou J Y, Jiang X S, Xu T J, Liang D L, Jiao F J, Gao L 2012 Rare Metals 31 507
[22]	Perdew J P, Burke K, Wang Y 1996 Phys. Rev. B 54 16533
[23]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[24]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[25]	Björkman T, Gulans A, Krasheninnikov A V, Nieminen R M 2012 Phys. Rev. Lett. 108 235502
[26]	Nicolosi V, Chhowalla M, Kanatzidis M G, Strano M S, Coleman J N 2013 Science 340 1226419
[27]	Rajagopalan M, Kalpana G, Priyamvadha V 2006 Bull. Mater. Sci. 29 25
[28]	Shu H B, Cao D, Liang P, Jin S Z, Chen X S, Lu W 2012 J. Phys. Chem. C 116 17928
[29]	Ng M F, Sullivan M B, Tong S W, Wu P 2011 Nano Lett. 11 4794
[30]	Zhao X Y, Wei C M, Yang L, Chou M Y 2004 Phys. Rev. Lett. 92 236805
[31]	Liu Y, Shu H B, Liang P, Cao D, Chen X S, Lu W 2013 J. Appl. Phys. 114 094308
[32]	Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军, 高攀, 柳清菊 2010 物理学报 59 4930]
[33]	Guan L, Liu B T, Li X, Zhao Q X, Wang Y L, Guo J X, Wang S B 2008 Acta Phys. Sin. 57 482 (in Chinese) [关丽, 刘保亭, 李旭, 赵庆勋, 王英龙, 郭建新, 王书彪 2008 物理学报 57 482]

Cited By

[1]	Jiang T, Cheng X A, Jiang H M, Lu Q S 2011 Acta Phys. Sin. 60 107305 (in Chinese) [江天, 程湘爱, 江厚满, 陆启生 2011 物理学报 60 107305]
[2]	Zhou C L, Wang W J, Zhao L, Li H L, Diao H W, Cao X N 2010 Acta Phys. Sin. 59 5777 (in Chinese) [周春兰, 王文静, 赵雷, 李海玲, 刁宏伟, 曹晓宁 2010 物理学报 59 5777]
[3]	Tian X N, Zhang X R, Zhang H J, Han D J, Batignani G 2004 Acta Photon. Sin. 33 838 (in Chinese) [田晓娜, 张秀荣, 张海君, 韩德俊, Batignani G 2004 光子学报 33 838]
[4]	Xu Z J, Li K Y, Sun Z P 2013 Acta Phys. Sin. 62 066801 (in Chinese) [薛振杰, 李葵英, 孙振平 2013 物理学报 62 066801]
[5]	Mitzi D B, Yuan M, Liu W, Kellock A J, Chey S J, Gignac L, Schrott A G 2009 Thin Solid Films 517 2158
[6]	Wada T, Hashimoto Y, Nishiwaki S, Satoh T, Hayashi S, Negami T, Miyake H 2001 Sol. Energ. Mat. Sol. C 67 305
[7]	Hickey S G, Waurisch C, Rellinghaus B, Eychmuller A 2008 J. Am. Chem. Soc. 130 14978
[8]	Antunez P D, Buckley J J, Brutchey R L 2011 Nanoscale 3 2399
[9]	Jayalakshmi M, Mohan R M, Choudary B M 2004 Electrochem. Commun. 6 1119
[10]	Zhang Y J, Lu J, Shen S L, Xu H R, Wang Q B 2011 Chem. Commun. 47 5226
[11]	Radisavljevic B, Radenovic A, Brivio J, Giacometti V, Kis A 2011 Nat. Nanotechnol. 6 147
[12]	Song X F, Hu J L, Zeng H B 2013 J. Mater. Chem. C 1 2952
[13]	Ataca C, Ciraci S 2011 J. Phys. Chem. C 115 13303
[14]	He M C, Zhao J 2013 Chin. Phys. B 22 016802
[15]	Deng Z T, Han D R, Liu Y 2011 Nanoscale 3 4346
[16]	Deng Z T, Cao D, He J, Lin S, Lindsay S M, Liu Y 2012 ACS Nano 6 6197
[17]	Vidal J, Lany S, Avezac M, Zunger A, Zakutayev A, Francis J, Tate J 2012 Appl. Phys. Lett. 100 032104
[18]	Parker D, Singh D J 2010 J. Appl. Phys. 108 083712
[19]	Tritsaris G A, Malone B D, Kaxiras E 2013 J. Appl. Phys. 113 233507
[20]	Kresse G, Furthmller J 1996 Comp. Mater. Sci. 6 15
[21]	Lou J Y, Jiang X S, Xu T J, Liang D L, Jiao F J, Gao L 2012 Rare Metals 31 507
[22]	Perdew J P, Burke K, Wang Y 1996 Phys. Rev. B 54 16533
[23]	Kohn W, Sham L J 1965 Phys. Rev. 140 A1133
[24]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[25]	Björkman T, Gulans A, Krasheninnikov A V, Nieminen R M 2012 Phys. Rev. Lett. 108 235502
[26]	Nicolosi V, Chhowalla M, Kanatzidis M G, Strano M S, Coleman J N 2013 Science 340 1226419
[27]	Rajagopalan M, Kalpana G, Priyamvadha V 2006 Bull. Mater. Sci. 29 25
[28]	Shu H B, Cao D, Liang P, Jin S Z, Chen X S, Lu W 2012 J. Phys. Chem. C 116 17928
[29]	Ng M F, Sullivan M B, Tong S W, Wu P 2011 Nano Lett. 11 4794
[30]	Zhao X Y, Wei C M, Yang L, Chou M Y 2004 Phys. Rev. Lett. 92 236805
[31]	Liu Y, Shu H B, Liang P, Cao D, Chen X S, Lu W 2013 J. Appl. Phys. 114 094308
[32]	Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军, 高攀, 柳清菊 2010 物理学报 59 4930]
[33]	Guan L, Liu B T, Li X, Zhao Q X, Wang Y L, Guo J X, Wang S B 2008 Acta Phys. Sin. 57 482 (in Chinese) [关丽, 刘保亭, 李旭, 赵庆勋, 王英龙, 郭建新, 王书彪 2008 物理学报 57 482]

[1]	Xing Hai-Ying, Zheng Zhi-Jian, Zhang Zi-Han, Wu Wen-Jing, Guo Zhi-Ying. Tunable electronic structure and optical properties of BlueP/X Te₂ (X = Mo, W) van der Waals heterostructures by strain. Acta Physica Sinica, 2021, 70(6): 067101. doi: 10.7498/aps.70.20201728
[2]	Luo Qiang, Yang Heng, Guo Ping, Zhao Jian-Fei. Density functional theory calculation of structure and electronic properties in N-methane hydrate. Acta Physica Sinica, 2019, 68(16): 169101. doi: 10.7498/aps.68.20182230
[3]	Wang Guan-Shi, Lin Yan-Ming, Zhao Ya-Li, Jiang Zhen-Yi, Zhang Xiao-Dong. Electronic and optical performances of (Cu, N) codoped TiO₂/MoS₂ heterostructure photocatalyst: Hybrid DFT (HSE06) study. Acta Physica Sinica, 2018, 67(23): 233101. doi: 10.7498/aps.67.20181520
[4]	Hu Yong-Jin, Wu Yun-Pei, Liu Guo-Ying, Luo Shi-Jun, He Kai-Hua. Structural phase transition, electronic structures and optical properties of ZnTe. Acta Physica Sinica, 2015, 64(22): 227802. doi: 10.7498/aps.64.227802
[5]	Yu Ben-Hai, Chen Dong. Phase transition, electronic and optical properties of Si3N4 new phases at high pressure with density functional theory. Acta Physica Sinica, 2014, 63(4): 047101. doi: 10.7498/aps.63.047101
[6]	Xu Ying-Ying, Kan Yu-He, Wu Jie, Tao Wei, Su Zhong-Min. Theoretical study on the electronic structures and photophysical properties of carbon nanorings and their analogues. Acta Physica Sinica, 2013, 62(8): 083101. doi: 10.7498/aps.62.083101
[7]	Li Jian-Hua, Cui Yuan-Shun, Zeng Xiang-Hua, Chen Gui-Bin. Investigations of structural phase transition, electronic structures and optical properties in ZnS. Acta Physica Sinica, 2013, 62(7): 077102. doi: 10.7498/aps.62.077102
[8]	Li Qian-Qian, Hao Qiu-Yan, Li Ying, Liu Guo-Dong. Theory study of rare earth (Ce, Pr) doped GaN in electronic structrue and optical property. Acta Physica Sinica, 2013, 62(1): 017103. doi: 10.7498/aps.62.017103
[9]	Chen Dong, Xiao He-Yang, Jia Wei, Chen Hong, Zhou He-Gen, Li Yi, Ding Kai-Ning, Zhang Yong-Fan. Electronic structures and optical properties of AAl2C4 (A=Zn, Cd, Hg; C=S, Se) semiconductors. Acta Physica Sinica, 2012, 61(12): 127103. doi: 10.7498/aps.61.127103
[10]	Cao Qing-Song, Yuan Yong-Bo, Xiao Chuan-Yun, Lu Rui-Feng, Kan Er-Jun, Deng Kai-Ming. Density functional study on the geometric and electronic properties of C80H80. Acta Physica Sinica, 2012, 61(10): 106101. doi: 10.7498/aps.61.106101
[11]	Li Chun-Xia, Dang Sui-Hu. Doped with Ag and Zn effects on electronic structure and optical properties of CdS. Acta Physica Sinica, 2012, 61(1): 017202. doi: 10.7498/aps.61.017202
[12]	Zhang Zhi-Long, Chen Yu-Hong, Ren Bao-Xing, Zhang Cai-Rong, Du Rui, Wang Wei-Chao. Density functional theory study on the structure and properties of (HMgN3)n(n=15) clusters. Acta Physica Sinica, 2011, 60(12): 123601. doi: 10.7498/aps.60.123601
[13]	Zhang Xiu-Rong, Wu Li-Qing, Rao Qian. Theoretical study of electronic structure and optical properties of OsnN0,(n=1 6) clusters. Acta Physica Sinica, 2011, 60(8): 083601. doi: 10.7498/aps.60.083601
[14]	Jiao Zhao-Yong, Yang Ji-Fei, Zhang Xian-Zhou, Ma Shu-Hong, Guo Yong-Liang. Theoretical investigation of elastic, electronic, and optical properties of zinc-blende structure GaN under high pressure. Acta Physica Sinica, 2011, 60(11): 117103. doi: 10.7498/aps.60.117103
[15]	Jin Rong, Chen Xiao-Hong. Structure and properties of ZrnPd clusters by density-functional theory. Acta Physica Sinica, 2010, 59(10): 6955-6962. doi: 10.7498/aps.59.6955
[16]	Tang Hui-Shuai, Zhang Xiu-Rong, Gao Cong-Hua, Wu Li-Qing. The theory study of electronic structures and spectram properties of WnNim(n+m≤7; m=1, 2) clusters. Acta Physica Sinica, 2010, 59(8): 5429-5438. doi: 10.7498/aps.59.5429
[17]	Liu Jian-Jun. The effect on electronic density of states and optical properties of ZnO by doping Ga. Acta Physica Sinica, 2010, 59(9): 6466-6472. doi: 10.7498/aps.59.6466
[18]	Li Xi-Bo, Wang Hong-Yan, Luo Jiang-Shan, Wu Wei-Dong, Tang Yong-Jian. Density functional theory study of the geometry, stability and electronic properties of ScnO(n=1—9) clusters. Acta Physica Sinica, 2009, 58(9): 6134-6140. doi: 10.7498/aps.58.6134
[19]	Guan Li, Liu Bao-Ting, Li Xu, Zhao Qing-Xun, Wang Ying-Long, Guo Jian-Xin, Wang Shu-Biao. Electronic structure and optical properties of fluorite-structure TiO2. Acta Physica Sinica, 2008, 57(1): 482-487. doi: 10.7498/aps.57.482
[20]	Chen Yu-Hong, Zhang Cai-Rong, Ma Jun. Density functional theory study on the structure and properties of MgmBn(m=1,2;n=1—4) clusters. Acta Physica Sinica, 2006, 55(1): 171-178. doi: 10.7498/aps.55.171

Catalog

Vol. 63, Issue 6 - 2014-03-20

Metrics

Abstract views: 8083
PDF Downloads: 1002
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板