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

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.