Effect of vacancy concentration on the lattice thermal conductivity of CH₃NH₃PbI₃: a molecular dynamics study.

ABSTRACT: Hybrid halide perovskites are drawing great interest for photovoltaic and thermoelectric applications, but the relationship of thermal conductivities with vacancy defects remains unresolved. Here, we present a systematic investigation of the thermal conductivity of perfect and defective CH₃NH₃PbI₃, performed using classical molecular dynamics with an ab initio-derived force field. We calculate the lattice thermal conductivity of perfect CH₃NH₃PbI₃ as the temperature increases from 300 K to 420 K, confirming a good agreement with the previous theoretical and experimental data. Our calculations reveal that the thermal conductivities of defective systems at 330 K, containing vacancy defects such as V_MA, V

SUBMITTER: Hong SN 

PROVIDER: S-EPMC9042382 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature