Tuning the essential physical properties of KTaO3 through sulfur, selenium doping, and oxygen vacancy: A first principle investigation

Abstract

The objective of this work is to use density functional theory (DFT) analysis to explain the effects of sulfur (S), selenium (Se), and oxygen vacancies on the mechanical, electrical, optical, dynamical, and thermoelectric properties of KTaO3. Our investigation has uncovered important modifications to KTaO3 many characteristics, most notably to its band gap values. Crucially, every chemical that was studied showed evidence of both dynamical and mechanical stability. These compounds are also good prospects for a variety of optoelectronic applications due to their promising optical properties, which include strong optical conductivity throughout the visible spectrum, low reflection, and high absorption coefficients. Our thorough analysis has shown the remarkable electrical, optical, and mechanical characteristics, including high absorptivity, low reflectivity, hardness, ductility, and semiconducting behavior. It has also highlighted the stability of all computed phases. The optical characteristics and adjusted band gap of KTaO3 indicate that it has substantial potential for use in solar cells, providing avenues for improving the efficiency of solar energy conversion. In addition, the exceptional heat conductivity of KTaO3 offers exciting opportunities for its use as a heat sink material.