Theoretical Studies on the Charge Carrier Mobility and Lattice Thermal Conductivity of Rubidium-based Triiodides Using First Principle Calculation
Abstract
The spectacular hike in the photo conversion efficiency and the light-harvesting ability of Perovskites-based solar cells have shown great interest among the scientific community. However, the limited knowledge about the charge carrier transport mechanisms and lattice thermal conductivity of the Perovskites significantly affects the device performances, including the lifetime and stability of the sensitizer. This work reports the carrier mobility and lattice thermal conductivity of the orthorhombic RbMI3 (where M=Sn and Ge), using the deformation potential theory and Slack’s model, respectively. The mechanical stability has been confirmed for both the structures, and the highest shear anisotropy is observed for RbSnI3. The mobility of the electrons is higher than holes, and the highest mobility is observed along (010) direction for both the structures at low temperatures. Ultra-low-lattice thermal conductivity of 0.237 and 0.402 W/m.K have been observed at the room temperature for RbSnI3 and RbGeI3, respectively, which are consistent with the available experimental values for all inorganic perovskites.
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