The effect of the distribution of organic cations CH3NH3^＋（MA^＋） on the stability,electronic structures and optical properties of CH3NH3 Pb I3 perovskite have been investigated using the plane-wave ultrasoft pseuu...The effect of the distribution of organic cations CH3NH3^＋（MA^＋） on the stability,electronic structures and optical properties of CH3NH3 Pb I3 perovskite have been investigated using the plane-wave ultrasoft pseuudopotentials. Generalized gradient approximation and local density approximation are used to optimize the geometries of six models, which are different in the orientation of organic cations. The results show that model C is more stable than others, and the main contribution to the top of valence band is from I 5p states. In the bottom of conduction bands, the main components are Pb 6s states with an overlapping of I 5p states. When the orientation of organic group is transforming, the Pb I6 octahedra will distort and the band structure will alter with it, which affect the generation and migration of photon-generated carriers and optical properties.展开更多
基金Supported by the program for National Natural Science Foundation of China(51102150,51472081)Foundation of Hubei University of Technology for High-level Talents(GCRC13014)Development Founds of Hubei Collaborative Innovation Center(HBSKFZD2014003,HBSKFZD2014011,HBSKFZD2015004)
文摘The effect of the distribution of organic cations CH3NH3^＋（MA^＋） on the stability,electronic structures and optical properties of CH3NH3 Pb I3 perovskite have been investigated using the plane-wave ultrasoft pseuudopotentials. Generalized gradient approximation and local density approximation are used to optimize the geometries of six models, which are different in the orientation of organic cations. The results show that model C is more stable than others, and the main contribution to the top of valence band is from I 5p states. In the bottom of conduction bands, the main components are Pb 6s states with an overlapping of I 5p states. When the orientation of organic group is transforming, the Pb I6 octahedra will distort and the band structure will alter with it, which affect the generation and migration of photon-generated carriers and optical properties.
