Alkaline earth based antiperovskite AsPX3 (X = Mg, Ca, and Sr) materials for energy conversion efficient and thermoelectric applications

Antiperovskite were created by swapping ionic positions in the perovskite ABX(3) crystal composition. These have great potential for renewable energy devices owing to their low band gap, low cost, and high absorption with Pm-3m space group. Herein, the authors have investigated inherent properties such as bulk modulus and its pressure derivatives, lattice constant, the density of states, band gap, effective mass, refractive index, dielectric constant, extinction coefficient, and absorption coefficient, thermoelectric parameters etc of antiperovskite materials by using density functional theory-based first-principles calculations. These materials exhibit high absorption in the Visible, Ultraviolet region and also in the Near Infrared region which is the most admirable property acquired by various Optoelectronic devices. The proposed compounds have been found mechanically and thermodynamically stable. Their high figure of merit makes them a potential candidate for thermoelectric devices. The proposed material AsPCa3 with a theoretical efficiency of 34% is expected to be a good photovoltaic absorber material.