A DFT Approach to Insight on the Structural, Optoelectronic and Thermoelectric Properties of Cubic Perovskites YXO₃ (X = Ga, In) for Renewable Energy Applications

Ternary perovskites are believed to satisfy the requirements for resolving energy shortage concerns and have the potential to be valuable materials for renewable energy production. Therefore, studies on these perovskites can prove useful for optoelectronic and thermoelectric devices applications. In the current study, DFT calculations based on the FP-LAPW technique were employed to examine the physical characteristics of YXO₃ (X = Ga, In) oxide perovskite for applications in energy-efficient devices. To gain a better understanding of both materials electronic characteristics, the density of states (DOS) for each is also investigated. The bandgaps (E_g) of YGaO₃ and YInO₃ were found to be 3.82 and 2.33 eV, using the Trans Blaha modified Beck Johnson potential (TB-mBJ) potential. The determined formation energy and cohesive energy show that the investigated perovskites are both structurally stable in the cubic phase. Examining optical characteristics clearly shows that UV regions absorb incident light the best, indicating that the oxides under study have potential use in UV-based optical sensors and other optoelectronic devices. Investigating these materials thermoelectric characteristics is a practical way to use Boltztrap code, which is based on Boltzmann’s theory. The Seebeck coefficient at room temperature for YGaO₃ is 263µV/K, whereas for YInO₃, it is 207µV/K, according to the evaluation of the thermal transport parameters. Ultimately, the semiconductor properties of these materials, along with their effective thermoelectric coefficients, indicate that they are likely to be used in the development of thermoelectric gadgets and optoelectronic devices in the near future.