Tuning superior solar cell performance of carrier mobility and absorption in perovskite CH3NH3GeCl3: A density functional calculations

• There is an anisotropy relationship of the effective masses and electronic occupation.
• With compressive pressure, the absorption efficiency of CH3NH3GeCl3 are improved.
• The octahedral distortion can improve absorption efficiency of CH3NH3GeCl3.

The solar cell based on hybrid organic-inorganic halide perovskite has received considerable attention. One of the most important issues in the pursuit of further developments in this area is to obtain both a high carrier mobility and an excellent ability of light adsorption. In this paper, we investigate the electronic structure and electronic effective masses of the new non-toxic material CH3NH3GeCl3 by first-principle calculations. The results show that the absorption efficiency of CH3NH3GeCl3 is more superior to that of CH3NH3PbI3 in short wavelength region. We trace this result to the ferroelectricity caused by the more serious octahedral GeCl6− distortion. We also discover a new relationship between the carrier effective masses anisotropy and the anisotropy of electronic density of states along three principal directions. Moreover, while applied the isotropic compressive pressure, the absorption efficiency and carrier mobility of CH3NH3GeCl3 in orthorhombic phase are improved greatly due to changes of electronic structure. We speculate that these are general results of tuning of the carrier mobility by controlling the band gap and the electronic occupation along different directions, to obtain both a high carrier mobility and an excellent ability of light adsorption.