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

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

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.

Keywords: charge carrier mobility nontoxic perovskite solar cell absorber HSE06 calculations effective masses anisotropy

Received: 25 March 2016
Revised: 01 June 2016
Accepted manuscript online:

PACS:	72.20.Jv	(Charge carriers: generation, recombination, lifetime, and trapping)
	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)

Fund: 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).

Corresponding Authors: Meng-Qiu Cai
E-mail: mqcai@hnu.edu.cn

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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 2016 Chin. Phys. B 25 107202

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

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