Predicting suitable optoelectronic, mechanical and transport properties of phosphide crystals for energy applications using accurate first-principles computations

Photovoltaic materials are highly effective for solar cells, offering high efficiency and stability. Quantum theoretical analysis of phosphides [Sr₃Sn₂P₄]: Eu³⁺ for their potential in photovoltaic applications is reported here for the first time. Quantum computations for Sr₃Sn₂P₄ optoelectronics, mechanical and transport properties were performed using the all-electron method. The calculations were performed using the generalised gradient approximation plus Hubbard potential U (GGA + U) method for the doped materials. Our research indicates that the Sr₃Sn₂P₄ band gap can be lowered from 1.65 to 1.0 eV by doping Eu³⁺. According to first-principles calculations, bands at the Fermi level are hybridised with Sr-d, Sn-p and P-p orbitals. Eu³⁺ doping enables fine-tuning of the material’s band gap, structure and optoelectronic properties of novel phosphides by expanding the material’s potential applications in the semiconductor industry. Furthermore, calculations of the transport properties using semi-classical Boltzmann theory reveal a consistent pattern of thermopower throughout the 100–800 K range, which opens the door to the potential use of these compounds as low-temperature thermoelectric materials. ZT calculations show that both materials have reasonably strong thermoelectric performance, with just a slight fluctuation (0.18) in the results throughout a wide temperature range. Additionally, a thorough examination of the transport properties indicates that the current series of materials is p-type semiconducting. Computational studies of optoelectronic and transport properties of energy-renewable devices allow experimentalists to explore novel uses for quick and atomic-level accuracy prediction of photovoltaic materials with diverse crystal structures.