Electronic structures, thermal properties and molecular dynamics of CsGdCl3 and CsNdCl3 perovskite crystals by first-principles calculations

Abstract

Lanthanide-based perovskite crystals have been characterized for proposing material design guidelines of perovskite solar cell with stability of photovoltaic performance. The purpose of this study is to characterize band structures, phonon dispersions, molecular dynamics, electronic and thermal conductivities of CsGdCl3 and CsNdCl3 perovskite crystals by first-principles calculation analysis. The CsGdCl3 and CsNdCl3 crystals had wide distributions of 5d orbital of Gd3+ ion, 5d and 4f orbitals of Nd2+ ion near conduction band state as n-type semiconductive behavior. The phonon dispersions and thermal conductivities indicate effects of acoustic phonon on carrier scattering. The CsGdCl3 crystal suppressed carrier scattering as elastic behavior, improving electron diffusion and dynamic stability. The CsNdCl3 crystals expected to cause carrier scattering with acoustic phonon and molecular dynamics. The CsGdCl3 crystal have the superior potential of the performance as semiconductor characteristics equivalent to the performance of the CsPbCl3 crystal.