Electronic, optical properties, surface energies and work functions of Ag8SnS6: First-principles method

doi:10.1088/1674-1056/24/1/017501

Abstract Ternary metal chalcogenide semiconductor Ag₈SnS₆, which is an efficient photocatalyst under visible light radiation, is studied by plane-wave pseudopotential density functional theory. After geometry optimization, the electronic and optical properties are studied. A scissor operator value of 0.81 eV is introduced to overcome the underestimation of the calculation band gaps. The contribution of different bands is analyzed by virtue of total and partial density of states. Furthermore, in order to understand the optical properties of Ag₈SnS₆, the dielectric function, absorption coefficient, and refractive index are also performed in the energy range from 0 to 11 eV. The absorption spectrum indicates that Ag₈SnS₆ has a good absorbency in visible light area. Surface energies and work functions of (4 11), (413), (211), and (112) orientations have been calculated. These results reveal the reason for an outstanding photocatalytic activity of Ag₈SnS₆.

Keywords: density functional theory Ag₈SnS₆ optical properties surface energy

Received: 14 April 2014
Revised: 04 September 2014
Accepted manuscript online:

PACS:	75.15.Mb
	71.20.-b	(Electron density of states and band structure of crystalline solids)
	78.20.Ci	(Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))
	65.40.gh	(Work functions)

Fund: Project supported by the Science and Technology Development Foundation of China (Grant Nos. 2012A0302015 and 2012B0302050).

Corresponding Authors: Zhang Lin
E-mail: zhlmy@sina.com

Cite this article:

Lu Chun-Lin (卢春林), Zhang Lin (张林), Zhang Yun-Wang (张云望), Liu Shen-Ye (刘慎业), Mei Yang (梅杨) Electronic, optical properties, surface energies and work functions of Ag₈SnS₆: First-principles method 2015 Chin. Phys. B 24 017501

[1]	Forgacs E, Cserhati T and Oros G 2004 Environ. Int. 30 953
[2]	Kudo A and Miseki Y 2009 Chem. Soc. Rev. 38 253
[3]	Hoffmann M R, Martin S T, Choi W and Bahnemann D W 1995 Chem. Rev. 95 69
[4]	Fujishima A, Rao T N and Tryk D A 2000 J. Photoch. Photobio. C 1 1
[5]	Afzaal M, Malik M A and O'Brien P 2007 New J. Chem. 31 2029
[6]	Hu J S, Ren L L, Guo Y G, Liang H P, Cao A M, Wan L J and Bai C L 2005 Angew. Chem. 117 1295
[7]	Silva L A, Ryu S Y, Choi J, Choi W and Hoffmann M R 2008 J. Phys. Chem. C 112 12069
[8]	Osipishi I, Butsko N I, Gasii B I and Zhezhnic I D 1972 Sov. Phys. Semicond. 974
[9]	Hu W Q, Shi Y F and Wu L M 2012 Cryst. Growth Des. 12 3458
[10]	Wang N 1978 Neues Jahrbuch Für Mineralogie, Monatshefte 269
[11]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[12]	Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[13]	Yousaf M, Saeed M A, Isa A R M, Aliabad H A R and Sahar M R 2013 Chin. Phys. Lett. 30 077402
[14]	Yangthaisong A 2013 Chin. Phys. Lett. 30 077101
[15]	Brik M G 2013 J. Phys. Condens. Matter 25 345802
[16]	Shojaei A R, Nourbakhsh Z, Vaez A and Dehghani M 2013 Chin. Phys. B 22 127102
[17]	Singh-Miller N E and Marzari N 2009 Phys. Rev. B 80 235407
[18]	Zhang J M, Ma F and Xu K W 2004 Chin. Phys. 13 1082
[19]	He M C and Zhao J 2013 Chin. Phys. B 22 016802
[20]	Li R, Zhong Y, Huang C, Tao X and Ouyang Y 2013 Physica B 422 51
[21]	Rák Z, Ewing R C and Becker U 2013 Surf. Sci. 608 180
[22]	Liang H N, Ma C L, Du F, Cui Q L and Zou G T 2013 Chin. Phys. B 22 016103
[23]	Liu L, Wei J J, An X Y, Wang X M, Liu H N and Wu W D 2011 Chin. Phys. B 20 106201
[24]	Sun B and Zhang P 2008 Chin. Phys. B 17 1364
[25]	Sesion Jr P D, Henriques J M, Barboza C A, Albuquerque E L, Freire V N and Caetano E W S 2010 J. Phys. Condens. Matter. 22 435801
[26]	Luque A and Hegedus S 2011 Handbook of Photovoltaic Science and Engineering (2nd edn.) (Hoboken: John Wiley & Sons, Inc.) p. 82
[27]	Chen X, Shen S, Guo L and Mao S S 2010 Chem. Rev. 110 6503
[28]	Li Z L, An X Y, Cheng X L, Wang X M, Zhang H, Peng L P and Wu W D 2014 Chin. Phys. B 23 037104
[29]	Zhang L Y, Yan J L, Zhang Y J and Li T 2012 Chin. Phys. B 21 067102
[30]	Liu Q J, Liu Z T, Che X S, Feng L P and Tian H 2011 Solid State Sci. 13 2177
[31]	Yu J, Lin X, Wang J, Chen J and Huang W 2009 Appl. Surf. Sci. 255 9032
[32]	Kittel C 1986 Introduction to Solid State Physics (8th edn.) (Hoboken: John Wiley & Sons, Inc.) p. 494

[1]	Predicting novel atomic structure of the lowest-energy Fe_nP_13-n(n=0-13) clusters: A new parameter for characterizing chemical stability Yuanqi Jiang(蒋元祺), Ping Peng(彭平). Chin. Phys. B, 2023, 32(4): 047102.
[2]	Ferroelectricity induced by the absorption of water molecules on double helix SnIP Dan Liu(刘聃), Ran Wei(魏冉), Lin Han(韩琳), Chen Zhu(朱琛), and Shuai Dong(董帅). Chin. Phys. B, 2023, 32(3): 037701.
[3]	A theoretical study of fragmentation dynamics of water dimer by proton impact Zhi-Ping Wang(王志萍), Xue-Fen Xu(许雪芬), Feng-Shou Zhang(张丰收), and Xu Wang(王旭). Chin. Phys. B, 2023, 32(3): 033401.
[4]	Plasmonic hybridization properties in polyenes octatetraene molecules based on theoretical computation Nan Gao(高楠), Guodong Zhu(朱国栋), Yingzhou Huang(黄映洲), and Yurui Fang(方蔚瑞). Chin. Phys. B, 2023, 32(3): 037102.
[5]	Effects of π-conjugation-substitution on ESIPT process for oxazoline-substituted hydroxyfluorenes Di Wang(汪迪), Qiao Zhou(周悄), Qiang Wei(魏强), and Peng Song(宋朋). Chin. Phys. B, 2023, 32(2): 028201.
[6]	Optical and electrical properties of BaSnO₃ and In₂O₃ mixed transparent conductive films deposited by filtered cathodic vacuum arc technique at room temperature Jian-Ke Yao(姚建可) and Wen-Sen Zhong(钟文森). Chin. Phys. B, 2023, 32(1): 018101.
[7]	High-order harmonic generation of the cyclo[18]carbon molecule irradiated by circularly polarized laser pulse Shu-Shan Zhou(周书山), Yu-Jun Yang(杨玉军), Yang Yang(杨扬), Ming-Yue Suo(索明月), Dong-Yuan Li(李东垣), Yue Qiao(乔月), Hai-Ying Yuan(袁海颖), Wen-Di Lan(蓝文迪), and Mu-Hong Hu(胡木宏). Chin. Phys. B, 2023, 32(1): 013201.
[8]	First-principles study of a new BP₂ two-dimensional material 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). Chin. Phys. B, 2022, 31(8): 086107.
[9]	Adaptive semi-empirical model for non-contact atomic force microscopy Xi Chen(陈曦), Jun-Kai Tong(童君开), and Zhi-Xin Hu(胡智鑫). Chin. Phys. B, 2022, 31(8): 088202.
[10]	Collision site effect on the radiation dynamics of cytosine induced by proton Xu Wang(王旭), Zhi-Ping Wang(王志萍), Feng-Shou Zhang(张丰收), and Chao-Yi Qian (钱超义). Chin. Phys. B, 2022, 31(6): 063401.
[11]	First principles investigation on Li or Sn codoped hexagonal tungsten bronzes as the near-infrared shielding material Bo-Shen Zhou(周博深), Hao-Ran Gao(高浩然), Yu-Chen Liu(刘雨辰), Zi-Mu Li(李子木),Yang-Yang Huang(黄阳阳), Fu-Chun Liu(刘福春), and Xiao-Chun Wang(王晓春). Chin. Phys. B, 2022, 31(5): 057804.
[12]	Laser-induced fluorescence experimental spectroscopy and theoretical calculations of uranium monoxide Xi-Lin Bai(白西林), Xue-Dong Zhang(张雪东), Fu-Qiang Zhang(张富强), and Timothy C Steimle. Chin. Phys. B, 2022, 31(5): 053301.
[13]	Tunable electronic properties of GaS-SnS₂ heterostructure by strain and electric field Da-Hua Ren(任达华), Qiang Li(李强), Kai Qian(钱楷), and Xing-Yi Tan(谭兴毅). Chin. Phys. B, 2022, 31(4): 047102.
[14]	Insights into the adsorption of water and oxygen on the cubic CsPbBr₃ surfaces: A first-principles study Xin Zhang(张鑫), Ruge Quhe(屈贺如歌), and Ming Lei(雷鸣). Chin. Phys. B, 2022, 31(4): 046401.
[15]	Nonlinear optical properties in n-type quadruple δ-doped GaAs quantum wells Humberto Noverola-Gamas, Luis Manuel Gaggero-Sager, and Outmane Oubram. Chin. Phys. B, 2022, 31(4): 044203.

No Suggested Reading articles found!

Viewed

Full text

Abstract

Cited

Metrics
Related Articles

Electronic, optical properties, surface energies and work functions of Ag8SnS6: First-principles method

Cite this article:

Online attention

Electronic, optical properties, surface energies and work functions of Ag₈SnS₆: First-principles method