Structure, Opto-electronic and Thermoelectric Properties of Tetra One Type Structured Compounds AFMgY (A = Ca–Ba and Y = P, As) for Solar Cell and Thermoelectric Applications

Density functional theory (DFT) is used to study the optical, structural, and electrical aspects of tetragonal tetrahedral compounds AFMgY in space group P4/nmm, where A = Ca–Ba and Y = P, As. The stated results are close to the experimental structural properties. The understudied compounds are visible light active bandgap semiconductors, as shown by the electronic characteristics of AFMgY (where A = Ca–Ba and Y = P, As). The electrical conductivity of the substances under investigation also indicates that they are semiconductors. According to our findings, the bandgap decreases with P, As, and Ca–Ba substitution while it increases from LDA to mBJ. According to the results, the compounds AFMgY (where A = Ca–Ba and Y = P, As) have dynamic optical properties in the visible range, making them promising candidates for optoelectronic devices and solar cell applications. These compounds are promising for thermoelectric material due to their high value of Seebeck coefficients, Power factors and ZT.