DFT Evaluation of Physical Characteristics of Novel Antiperovskites K3CuO and K3AgO for Optoelectronic and Thermoelectric Technologies.

Antiperovskites have become the main focus of research and development in energy harvesting technologies. This research aims to evaluate the structural, electronic, optical, and thermoelectric characteristics of K3CuO and K3AgO using DFT-based calculations with the WIEN2K program. The cubic phase and thermal stability assessment has been ascertained by computing the tolerance factor and formation energy. The band configurations of the investigated antiperovskites have documented direct band gap values. Both materials exhibit semiconducting properties, with band gap values of 0.82 and 0.56 eV, respectively. The various properties of these studies have significant consequences on a range of optoelectronic and thermoelectric technologies. In addition, the optical characteristics have also been elucidated to determine the feasibility of materials for optoelectronic devices. The optical aspects have revealed that these antiperovskites might be promising options for infrared detectors and other IR-based optoelectronic applications. Thermoelectric attributes have been examined, and Figure of merit (ZT) values of 0.59 and 0.63 are obtained, which suggest their suitability for thermoelectric systems. The results of this research offer an extensive understanding of forecasting the characteristics of these substances and suggest their suitability for optoelectronic and thermoelectric technologies. [ABSTRACT FROM AUTHOR]