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

Abstract

Antiperovskite were created by swapping ionic positions in the perovskite ABX3 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.

Magneto-transport and thermoelectric studies of antiperovskite semimetal: Mn3SnC

“…Many antiperovskite thermoelectric materials X 6 SOA 2 (X = Na, K and A = Cl, Br, I) and AsPX 3 (X = Mg, Ca, and Sr) are nontoxic and show a potential candidature for renewable energy devices, can convert waste heat to usual carbo-free electric energy. The antiperovskite materials are useful to cheaper energy device, which are eco-friendly and non-toxic in nature [9][10][11][12].…”

Ab-Initio Calculations of Structural, Optoelectronic, Thermoelectric, and Thermodynamic Properties of Mixed-Halide Perovskites RbPbBr3−xIx (x = 0 to 3): Applicable in Renewable Energy Devices

“…It is significant to look into the optoelectronic and transport properties of the halide perovskites to employ these materials in applications involving solar cells. 6 These halides are attributed to their powerful visible-range absorption and ability to transmit photo-excited charge carriers that are photo-excited and whose diffusion length exceeds the film thickness. 7 Additionally, with hybrid perovskites, the existence and the carrier's effective mass are both high and low.…”