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Al-Shami, Ahmed
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article
Predicting the structural, optoelectronic, dynamical stability and transport properties of Boron-doped CaTiO<sub>3</sub>: DFT based study
Abstract
<jats:title>Abstract</jats:title><jats:p>Undoped and B-doped CaTiO<jats:sub>3</jats:sub> 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 CaTiO<jats:sub>3</jats:sub>, 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 CaTiO<jats:sub>3</jats:sub> at room temperature and B-doped CaTiO<jats:sub>3</jats:sub> at elevated ones.</jats:p>