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First-principles investigations on the mechanical, thermal,electronic, and optical properties of the defect perovskites Cs2SnX6 (X= Cl, Br, I) |
Hai-Ming Huang(黄海铭)1,2, Zhen-Yi Jiang(姜振益)1, Shi-Jun Luo(罗时军)2 |
1 Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Model Physics, Northwest University, Xi'an 710069, China;
2 School of Science, Hubei University of Automotive Technology, Shiyan 442002, China |
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Abstract The mechanical properties, thermal properties, electronic structures, and optical properties of the defect perovskites Cs2SnX6 (X=Cl, Br, I) were investigated by first-principles calculation using PBE and HSE06 hybrid functional. The optic band gaps based on HSE06 are 3.83 eV for Cs2SnCl6, 2.36 eV for Cs2SnBr6, and 0.92 eV for Cs2SnI6, which agree with the experimental results. The Cs2SnCl6, Cs2SnBr6, and Cs2SnI6 are mechanically stable and they are all anisotropic and ductile in nature. Electronic structures calculations show that the conduction band consists mainly of hybridization between the halogen p orbitals and Sn 5s orbitals, whereas the valence band is composed of the halogen p orbitals. Optic properties indicate that these three compounds exhibit good optical absorption in the ultraviolet region, and the absorption spectra red shift with the increase in the number of halogen atoms. The defect perovskites are good candidates for probing the lead-free and high power conversion efficiency of solar cells.
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Received: 29 March 2017
Revised: 22 May 2017
Accepted manuscript online:
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PACS:
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63.20.dk
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(First-principles theory)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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87.19.rd
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(Elastic properties)
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78.40.Fy
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(Semiconductors)
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Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51572219 and 11447030), the Natural Science Foundation of Shaanxi Province of China (Grant No. 2015JM1018), and Graduate's Innovation Fund of Northwest University of China (Grant No. YJG15007). |
Corresponding Authors:
Zhen-Yi Jiang
E-mail: jiangzy@nwu.edu.cn
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Cite this article:
Hai-Ming Huang(黄海铭), Zhen-Yi Jiang(姜振益), Shi-Jun Luo(罗时军) First-principles investigations on the mechanical, thermal,electronic, and optical properties of the defect perovskites Cs2SnX6 (X= Cl, Br, I) 2017 Chin. Phys. B 26 096301
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[1] |
Chung I, Lee B, He J, Chang R P H and Kanatzidis M G 2012 Nature 485 486
|
[2] |
Baikie T, Fang Y, Kadro J M, Schreyer M, Wei F, Mhaisalkar S G, Graetzeld M and Whitec T J 2013 J. Mater. Chem. A 1 5628
|
[3] |
Zhou H, Chen Q, Li G, Luo S, Song T B, Duan H S, Hong Z, You J, Liu Y and Yang Y 2014 Science 345 542
|
[4] |
Brivio F, Walker A B and Walsh A 2013 APL Mater. 1 042111
|
[5] |
Eperon G E, Paternó G M, Sutton R J, Zampetti A, Haghighirad A A, Cacialli F and Snaith H J 2015 J. Mater. Chem. A 3 19688
|
[6] |
Weller M T, Weber O J, Henry P F, Di Pumpo A M and Hansen T C 2015 Chem. Commun. 51 4180
|
[7] |
Lee C, Hong J, Stroppa A, Whangbo M H and Shim J H 2015 RSC Adv. 5 78701
|
[8] |
Feng J and Xiao B 2014 J. Phys. Chem. C 118 19655
|
[9] |
Yuan Y, Xu R, Xu H T, Hong F, Xu F and Wang L J 2015 Chin. Phys. B 24 116302
|
[10] |
Du H J, Wang W C and Zhu J Z 2016 Chin. Phys. B 25 108803
|
[11] |
Kojima A, Teshima K, Shirai Y and Miyasaka T 2009 J. Am. Chem. Soc. 131 6050
|
[12] |
Boix P P, Agarwala S, Koh T M, Mathews N and Mhaisalkar S G 2015 J. Phys. Chem. Lett. 6 898
|
[13] |
Lora da Silva E, Skelton J M, Parker S C and Walsh A 2015 Phys. Rev. B 91 144107
|
[14] |
Szafranski M and Katrusiak A 2016 J. Phys. Chem. Lett. 7 3458
|
[15] |
Yi H T, Wu X X, Zhu X Y and Podzorov V 2016 Adv. Mater. 28 6509
|
[16] |
Chen Z, Wang J J, Ren Y, Yu C and Shum K 2012 Appl. Phys. Lett. 101 093901
|
[17] |
Qiu X F, Cao B Q, Yuan S, Chen X F, Qiu Z W, Jiang Y N, Ye Q, Wang H Q, Zeng H B, Liu J and Kanatzidis M G 2017 Sol. Energy Mater. Sol. Cells 159 227
|
[18] |
Kaltzoglou A, Antoniadou M, Kontos A G, Stoumpos C C, Perganti D, Siranidi E, Raptis V, Trohidou K N, Psycharis V, Kanatzidis M G and Falaras P 2016 J. Phys. Chem. C 120 11777
|
[19] |
Maughan A E, Ganose A M, Bordelon M M, Miller E M, Scanlon D O and Neilson J R 2016 J. Am. Chem. Soc. 138 8453
|
[20] |
Xiao Z W, Lei H C, Zhang X, Zhou Y Y, Hosono H and Kamiya T 2015 Bull. Chem. Soc. Jpn. 88 1250
|
[21] |
Lee B, Stoumpos C C, Zhou N J, Hao F, Malliakas C, Yeh C Y, Marks T J, Kanatzidis M G and Chang R P H 2014 J. Am. Chem. Soc. 136 15379
|
[22] |
Xiao Z W, Zhou Y Y, Hosono H and Kamiya T 2015 Phys. Chem. Chem. Phys. 17 18900
|
[23] |
Saparov B, Sun J P, Meng W W, Xiao Z W, Duan H S, Gunawan O, Shin D, Hill I G, Yan Y F and Mitzi D B 2016 Chem. Mater. 28 2315
|
[24] |
Feng J 2014 APL Mater. 2 081801
|
[25] |
Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
|
[26] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
[27] |
Heyd J, Scuseria G E and Ernzerhof M 2006 J. Chem. Phys. 124 219906
|
[28] |
Torres D T, Freire J D and Katiyar R S 1997 Phys. Rev. B 56 7763
|
[29] |
Brill T B, Gerhart R C and Welsh W A 1974 J. Magn. Reson. 13 27
|
[30] |
Ketelaar J A A, Rietdijk A A and van Staveren C H 2010 Recl. Trav. Chim. Pays-Bas 56 907
|
[31] |
Stoumpos C C, Malliakas C D and Kanatzidis M G 2013 Inorg. Chem. 52 9019
|
[32] |
Wang G T, Wang D Y and Shi X B 2015 AIP Advances 5 127224
|
[33] |
Gu J B, Wang C J, Zhang W X, Sun Bin, Liu G Q, Liu D D and Yang X D 2016 Chin. Phys. B 25 126103
|
[34] |
Pugh S F 1954 Philos. Mag. 45 823
|
[35] |
Duan Y H, Sun Y, Peng M J and Zhou S G 2014 J. Alloy. Compd. 585 587
|
[36] |
Anderson O L 1963 J. Phys. Chem. Solids 24 909
|
[37] |
Mujica A and Needs R J 1996 J. Phys.: Conden. Matter 8 L237
|
[38] |
Kumar V, Jha V and Shrivastava A K 2010 Cryst. Res. Technol. 45 920
|
[39] |
Lu W F, Li C J, Sarac B, Şopu D, Yi J H, Tan J, Stoica M and Eckert J 2017 J. Alloy. Compd. 705 445
|
[40] |
Fine M E, Brown M D and Marcus H L 1984 Scr. Metall. 18 951
|
[41] |
Parvin R, Parvin F, Ali M S and Islam A K M A 2016 Chin. Phys. B 25 083101
|
[42] |
Fahad S, Murtaza G, Ouahrani T, Khenata R, Yousaf M, Omran S B and Mohammad S 2015 J. Alloy. Compd. 646 211
|
[43] |
Zhao S, Lan C, Ma J, Pandey S S, Hayase S and Ma T 2015 Solid State Commun. 213-214 19
|
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