First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn2P2 in the Anti and ferromagnetic phase

Abstract

The materials that possessing narrow band-gap had got great attention in the field of thermoelectric especially in the field of optoelectronics for a number of applications like as in infrared radiation detection. In this study, thermodynamical, optoelectronic and thermoelectric properties of BaMn2P2 have been studied using density functional theory (DFT) calculations. We did different sides e.g., for the nonmagnetic, antiferromagnetic, and ferromagnetic phase. The antiferromagnetic study directs narrow bandgap (less than 1 ​eV, closed results with the literature value) and upright optoelectronic and thermoelectric properties. Optical spectra display that absorption lies in visible as well as in UV region of the radiation. As a result, it looks to have probable applications in optoelectronics. Thermoelectric properties indulged the semiconducting nature with high Seebeck coefficient and dominant character of p-type charge carriers. Furthermore, we have computed both pressure and temperature-dependent thermodynamic parameters for this compound using quasi-harmonic Debye approximation.