The computational probing of carrier transport in MAPbI3−xClx

Publication date: 15 August 2018Source: Computational and Theoretical Chemistry, Volume 1138Author(s): Kan Wang, Junxiang Xiang, Rai Nauman Ali, Bin Xiang, Xudong CuiAbstractMAPbI3−xClx (MA) perovskite has attracted much research attention because of its remarkable carrier transport performance. However, the influence of Cl incorporation in MAPbI3−xClx perovskite on the carrier transport performance still remains unclear. With the first-principles calculations, we found that with the incorporation of the small ionic radius of Cl−, it forces the orientation of MA molecule turning from diagonal direction to axial direction. As a result, this induced lattice polarization enhances the carrier transport along the axial direction. In the light doping direction, we confirmed that the carrier transports for both electrons and holes are suppressed due to a large lattice scattering. However, in the heavy doping direction, we found that the decrease of carrier mobility is mainly caused by the energy states up-shift because of the Pb position deviation for electrons and the strong localization of Cl 3p states for holes.Graphical abstractThe optimized structure of MAPbI3 (a) MAPbI2Cl (b) perovskites.

Source: Computational and Theoretical Chemistry - July 6, 2018 Category: Chemistry Source Type: research