Theoretical study of structural stability, electronic and optical properties of MA1-xCsxPbI3 for photovoltaic applications

Abstract

Methylammonium lead iodide (MAPbI3) is one of the most widely studied perovskite materials for solar cells. However, the poor stability of MAPbI3 is still a major obstacle for commercial applications. In this work, the structural stability, electronic and optical properties of MA1-xCsxPbI3 have been systematically investigated by first-principles calculations. The results showed that a suitable concentration of Cs can greatly improve the phase stability of MAPbI3. Moreover, the band gap of MAPbI3 is hardly affected by doping Cs. These compounds keep the basic features of MAPbI3 along with better stability, making them promising candidates for highly efficient perovskite solar cells.