Predicting the structural, optoelectronic, dynamical stability and transport properties of Boron-doped CaTiO3: DFT based study

Abstract

Abstract Undoped and B-doped CaTiO3 Semiconductor Perovskite is investigated by the Density Functional Theory (DFT) and Boltzman transport theory (BoltzTraP) using full potential linearized augmented plane wave (FP-LAPW) method with GGA-PBE approximation. By incorporating B into CaTiO3, the electrical band gap is effectively reduced, and adjusting the substitution atom type may regulate the degree of band gap reduction. As a result, the visible light absorption ability is increased. Our results indicate that all doped structures are highly absorbent and productive, with optical transition energy of between 2 and 4 eV. Temperature-dependent transport characteristics are also determined, which favors undoped CaTiO3 at room temperature and B-doped CaTiO3 at elevated ones.