First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH3NH3SnI3

doi:10.1088/1674-1056/25/10/107202

中国物理B ›› 2016, Vol. 25 ›› Issue (10): 107202-107202.doi: 10.1088/1674-1056/25/10/107202

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

First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH₃NH₃SnI₃

Li-Juan Wu(伍丽娟), Yu-Qing Zhao(赵宇清), Chang-Wen Chen(陈畅文), Ling-Zhi Wang(王琳芝), Biao Liu(刘标), Meng-Qiu Cai(蔡孟秋)

1 School of Physics and Electronics Science, Hunan University, Changsha 410082, China;
2 Yali Middle School, Changsha 410007, China

收稿日期:2016-03-25 修回日期:2016-06-01 出版日期:2016-10-05 发布日期:2016-10-05
通讯作者: Meng-Qiu Cai E-mail:mqcai@hnu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant No. 51172067), the Hunan Provincial Natural Science Fund for Distinguished Young Scholars, China (Grant No. 13JJ1013), the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20130161110036), and the New Century Excellent Talents in University, China (Grant No. NCET-12-0171.D).

First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH₃NH₃SnI₃

Li-Juan Wu(伍丽娟)¹, Yu-Qing Zhao(赵宇清)¹, Chang-Wen Chen(陈畅文)², Ling-Zhi Wang(王琳芝)¹, Biao Liu(刘标)¹, Meng-Qiu Cai(蔡孟秋)¹

1 School of Physics and Electronics Science, Hunan University, Changsha 410082, China;
2 Yali Middle School, Changsha 410007, China

Received:2016-03-25 Revised:2016-06-01 Online:2016-10-05 Published:2016-10-05
Contact: Meng-Qiu Cai E-mail:mqcai@hnu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant No. 51172067), the Hunan Provincial Natural Science Fund for Distinguished Young Scholars, China (Grant No. 13JJ1013), the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20130161110036), and the New Century Excellent Talents in University, China (Grant No. NCET-12-0171.D).

摘要/Abstract

摘要： We calculate the electronic properties and carrier mobility of perovskite CH₃NH₃SnI₃ as a solar cell absorber by using the hybrid functional method. The calculated result shows that the electron and hole mobilities have anisotropies with a large magnitude of 1.4×10⁴ cm²·V^-1·s^-1 along the y direction. In view of the huge difference between hole and electron mobilities, the perovskite CH₃NH₃SnI₃ can be considered as a p-type semiconductor. We also discover a relationship between the effective mass anisotropy and electronic occupation anisotropy. The above results can provide reliable guidance for its experimental applications in electronics and optoelectronics.

关键词: charge carrier mobility, nontoxic perovskite, solar cell absorber, HSE06 calculations, effective masses anisotropy

Abstract: We calculate the electronic properties and carrier mobility of perovskite CH₃NH₃SnI₃ as a solar cell absorber by using the hybrid functional method. The calculated result shows that the electron and hole mobilities have anisotropies with a large magnitude of 1.4×10⁴ cm²·V^-1·s^-1 along the y direction. In view of the huge difference between hole and electron mobilities, the perovskite CH₃NH₃SnI₃ can be considered as a p-type semiconductor. We also discover a relationship between the effective mass anisotropy and electronic occupation anisotropy. The above results can provide reliable guidance for its experimental applications in electronics and optoelectronics.

Key words: charge carrier mobility, nontoxic perovskite, solar cell absorber, HSE06 calculations, effective masses anisotropy

中图分类号: (Charge carriers: generation, recombination, lifetime, and trapping)

72.20.Jv

82.47.Jk (Photoelectrochemical cells, photoelectrochromic and other hybrid electrochemical energy storage devices) 71.20.-b (Electron density of states and band structure of crystalline solids) 88.05.Tg (Energy use in lighting)

伍丽娟, 赵宇清, 陈畅文, 王琳芝, 刘标, 蔡孟秋. First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH₃NH₃SnI₃[J]. 中国物理B, 2016, 25(10): 107202-107202.

Li-Juan Wu(伍丽娟), Yu-Qing Zhao(赵宇清), Chang-Wen Chen(陈畅文), Ling-Zhi Wang(王琳芝), Biao Liu(刘标), Meng-Qiu Cai(蔡孟秋). First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH₃NH₃SnI₃[J]. Chin. Phys. B, 2016, 25(10): 107202-107202.

参考文献 36

[1]	Chung I, Lee B, He J Q, Chang R P H and Kanatzidis M G 2012 Nature 485 486
[2]	Hao F, Stoumpos C C, Cao D H, Chang R P H and Kanatzidis M G 2014 Nat Photon. 8 489
[3]	Kojima A, Teshima K, Shirai Y and Miyasaka T J 2009 Am. Chem. Soc. 131 6050
[4]	Kim H S, Lee C R, Im J H, Lee K B, Moehl T, Marchioro A, Moon S J, Humphry-Baker R, Yum J H, Moser J E, Gratzel M and Park N G 2012 Sci. Rep. 2 11203
[5]	Lee M M, Teuscher J, Miyasaka T, Murakami T N and Snaith H J 2012 Science 338 643
[6]	Gidlow D A 2004 Occup. Med-Oxford 54 76
[7]	Aslihan B, Dinh D T, Anitha E, Jean M, Marc M, Hans-Gerd B and Bert C 2016 Sci. Rep. 6 18721
[8]	Zhao Y Q, Wu L J, Wang L Z, Liu B, He P B and Cai M Q 2016 J. Power Source 313 96
[9]	Stoumpos C C, Malliakas C D and Kanatzidis M J 2013 Inorg. Chem. 52 9019
[10]	papaassiliou G C and Koutselas I B 1995 Synthetic Met. 71 1713
[11]	Lang L, Yang J H, Liu H R, Xiang H J and Gong X G 2014 Phys. Lett. A 378 290
[12]	Feng J and Xiao B 2014 J. Phys. Chem. C 118 19655
[13]	Umari P Mosconi E and De Angelis F 2014 Sci. Rep. 4 563
[14]	Jia Z N, Zhang X D, Liu Y, Wang Y F, Fan J, Liu C C and Zhao Y 2014 Chin. Phys. B 23 046106
[15]	Heyd J, Scuseria G E and Ernzerhof M 2003 J. Chem. Phys. 118 8207
[16]	Kresse G and Hafner 1993 J. Phys. Rev. B 47 558
[17]	Blöchl P E, Jepsen O and Andersen O K 1994 Phys. Rev. B 50 17953
[18]	Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[19]	Perdew J P, Burke L and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[20]	Grimme S 2006 J. Comput. Chem. 27 1787
[21]	Takahashi Y, Obara R, Lin Z Z, Takahashi Y, Naito T, Inabe T, Ishibashi S and Terakura K 2011 Dalton T. 40 5563
[22]	Yuan Y, Xu R, Xu H T, Hong F, Xu F and Wang L J 2015 Chin. Phys. B 24 116302
[23]	Bernal C and Yang K 2014 J. Phys. Chem. C 118 24383
[24]	Feng J and Xiao B 2014 J. Phys. Chem. Lett. 5 1719
[25]	Chung I, Song J H, Im J, Androulakis J, Malliakas C D, Li H, Freeman A J, Kenney J T and Kanatzidis M G 2012 J. Am. Chem. Soc. 134 8579
[26]	Wei S H and Zunger A 1998 Phys. Rev. B 60 5404
[27]	Li Y H, Gong X G and Wei S H 2006 Appl. Phys. Lett. 88 4520
[28]	Franceschetti A, Wei S H and Zunger A 1994 Phys. Rev. B 50 17797
[29]	Wallentin J, Anttu N, Asoli D, Huffman M, Aberg I, Magnusson M H, Siefer G, Fuss-Kailuweit P, Dimroth F Witzigmann B, Xu H Q, Samuelson L, Deppert K and Borgstrom M T 2013 Science 339 1057
[30]	Geng W, Zhang L, Zhang Y N, Lau W M and Liu L M 2014 J. Phys. Chem. C 118 19565
[31]	Kresse G and Furthmüller J 1996 Mater. Sci. 6 15
[32]	Bardeen J and Shockley W 1950 Phys. Rev. 80 72
[33]	Kawamura Y, Mashiyama H and Hasebe K 2002 J. Phys. Soc. Jpn. 71 1694
[34]	Yin W J Shi T T and Yan Y F 2014 Adv. Mater. 26 4653
[35]	Wang Y, Gould T, Dobson J F, Zhang H M Yang H G, Yao X D and Zhao H J 2014 Phys. Chem. Chem. Phys. 16 1424
[36]	Huang L Y and Lambrecht W R L 2013 Phys. Rev. B 88 1702

First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH₃NH₃SnI₃

First-principles hybrid functional study of the electronic structure and charge carrier mobility in perovskite CH₃NH₃SnI₃

RichHTML

PDF (PC)

赞

可视化

摘要/Abstract

引用本文

使用本文

参考文献 36

相关文章 1

Metrics

本文评价

推荐阅读 0