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基于密度泛函理论的第一性原理计算，系统研究了硫化锡（SnS）晶体、纳米单层及多层的结构稳定性、电子结构和光学性质. 结果表明：由于相对弱的层间范德瓦尔斯力作用，SnS单层纳米片可以像石墨烯等二维材料一样从块体中剥离出来；受制于量子尺寸效应和层间相互作用的影响，SnS的结构稳定性随层数减少而逐渐减弱，其带隙随层数减少而逐渐增大；由于材料的本征激发和吸收取决于电子结构，因此改变SnS材料的层数可以到达调控其光学性质的目的；SnS块体和纳米结构的主要光学吸收峰起源于Sn-5s，5p和S-2p轨道之间的电子跃迁；并且从块体到单层纳米结构，SnS 的光学吸收峰出现明显的蓝移. 本文的研究将有助于SnS材料在太阳能电池领域的应用.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.
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Keywords:
- density functional theory /
- SnS /
- electronic structure /
- optical property
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[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 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 57 482]
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[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 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 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 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 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 57 482]
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