Assessing the impact of triaxial strain on carrier mobility and dielectric properties in cubic CsBCl3 (B = Pb, Sn, or Ge) perovskites: A first principles study

Abstract

Investigating the strain and pressure dependence of perovskite materials can provide valuable insights into their structural and electronic responses, enabling the fine-tuning of their properties for various technological applications. This study investigates the influence of controlled lattice compression and expansion on the acoustic phonon-limited carrier mobility in CsBCl3 (B = Pb, Sn, Ge) perovskites, revealing tunable electronic bandgaps ranging from 0.3 to 1.2 eV by varying the B cation type and applied triaxial strain. The research demonstrates significant and monotonic carrier mobility modulation under pressure, with changes of up to 124% even at modest strain levels of −2%, along with linearly increasing exciton binding energy with lattice parameter expansion.