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

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.