A Theoretical Investigation of the Stability, Electronic, Optical, and Thermoelectric Properties of BaLiP

Abstract

The density functional theory and post density functional theory techniques are used to investigate the properties of BaLiP for potential applications in photovoltaic and thermoelectric (TE) applications. Density functional calculations of the cohesive energy, phonon‐dispersion, and elastic constant studies establish structural, dynamical, and mechanical stability of the compound. Density functional calculations show that BaLiP is a direct bandgap semiconductor while optical properties at the Bethe–Salpeter equation level of approximation suggest that BaLiP is anisotropic with the optical bandgaps of 2.22 and 1.59 eV for in‐plane and out‐of‐plane absorption, respectively. A maximum absorption coefficient of 4.35×105 cm−1 for in‐plane and 5.02×105 cm−1 for out‐of‐plane absorption in the visible range at 2.69 and 2.63 eV is found, respectively. Lattice thermal conductivity is computed using a Boltzmann transport equation approach. The calculations reveal that the average lattice thermal conductivity is 2.495 Wm−1normalK−1 at room temperature. The figure of merit, which is the main criterion for estimating the TE potential of a material, is estimated to have a maximum of 0.6 at 1000 K at a hole carrier concentration of 1019 cm−3. This study shows that BaLiP has some promise as a candidate for applications in electronics, optoelectronics, and TE applications.

Crystal and electronic structure of the ternary Zintl bismuthide BaLiBi

“…However, subsequent single‐crystal X‐ray diffraction studies on SrLiP and BaLiP revealed that these compounds crystallize in the related ZrBeSi type, listed above [24] . Available high‐throughput investigations within the density functional theory framework confirm higher stability of the ZrBeSi‐type structure in comparison to the SrPtSb‐type modification for SrLiP and BaLiP and suggest that the ZrBeSi type is more energetically favorable for BaLiAs as well [25,26] . Thus, it is quite probable that the SrPtSb type is in fact not adopted by any experimentally reported AEAPn compound.…”