Ultra-low thermal conductivity of orthorhombic CH3NH3SnI3: A first principles investigation

Abstract

Here, we report the first principles studies of the mechanical, dynamical, electronic and thermal conductivity in the orthorhombic phase of CH3NH3SnI3, which belong to perovskite family. The mechanical and dynamical properties ensure the stability of the investigated system. The electronic structure properties reveal the semiconducting nature with narrow band gap of 0.5 ​eV. The detailed analysis of other phonon based properties like phonon lifetime, mean free path along with phonon spectrum reveal the enhanced phonon-phonon interactions, which are responsible for ultra low value of lattice thermal conductivity, which is the main highlights of the present work.