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Published on: December 3, 2013
First-principles study of structural stability, electronic and optical properties of GA-doped MAPbI3
Zhang Zhang1, Diwen Liu1, Kechen Wu2
1State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, 350002, PR China; University of Chinese Academy of Sciences, Beijing, 100049, PR China.
Abstract:
Organic-inorganic hybrid halide perovskites have been considered as potential photoconductive materials for photovoltaic applications. Through first-principles calculations, we have investigated the structural stability, electronic and optical properties of GA-doped MAPbI3. Our calculated results reveal that 25% GA doping slightly reduce the structural stability of MAPbI3. The band gap of GA-doped MAPbI3 is increased from 1.49 to 1.60 eV. The optical absorption of GA-doped MAPbI3 is weaken than that of MAPbI3 in the visible light region. Moreover, our calculated results can explain available experiments well. These finding can perovide a light on the development of efficient perovskite solar cells.
