|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
||Atomic Structure and Electronic Properties of Hybrid Halide Perovskite Surface for Photovoltaic Applications
||Rabi Khanal, Sheila Briggs, Nicholas Ayers, Taufique Mohammad, Soumik Banerjee, Samrat Choudhury
|On-Site Speaker (Planned)
The photovoltaic performance of hybrid halide perovskite (CH<SUB>3</SUB>NH<SUB>3</SUB>PbX<SUB>3</SUB> with X= I, Br and Cl) is linked to the atomic and electronic structure at the surface of the perovskite. We used electronic structure calculations to determine the structural, electronic, and transport properties at the surface of perovskite. Later, calculated electronic and transport properties at the surface are compared with the corresponding properties of bulk perovskite. Our results reveal that the band gap of the perovskite decreases continuously from the bulk to the surface layer of the perovskite. For the same (110) surface termination, band gap is sensitive to the chemical composition at the surface (CH<SUB>3</SUB>NH<SUB>3</SUB>X vs. PbX<SUB>2</SUB>) of the perovskite. Furthermore, the formation energy of Pb-I antisite defects is lower at the perovskite surface compared to the that within the bulk. Unlike the bulk, Pb-I antisite atomic defect at the surface creates deep electronic states within the band gap.
||Planned: Supplemental Proceedings volume