Study of Physical Characteristics of the New Half-Heusler Alloy BaHgSn by DFT Analysis

TL;DR

This study uses DFT calculations to analyze the physical, optical, and thermoelectric properties of the new half-Heusler alloy BaHgSn, revealing its potential for opto-electronic and thermoelectric applications.

Contribution

It provides the first comprehensive theoretical analysis of BaHgSn's physical characteristics using DFT, highlighting its semimetal behavior and application potential.

Findings

BaHgSn exhibits Dirac semimetal behavior with a 0.1 eV band gap.

Optical properties suggest suitability for infrared-visible devices.

Electrical conductivity peaks at high temperatures, indicating thermoelectric potential.

Abstract

To investigate the physical characteristics of the half-Heusler BaHgSn molecule, we used theoretical calculations within the Density Functional Theory (DFT) framework utilizing the LSDA+mBJ technique in this study. Using the optimal lattice parameters, we discover that half-Heusler BaHgSn exhibits a Dirac semimetal behavior with a band gap of 0.1 eV. Thomas Charpin's numerical first-principles calculation approach was applied to determine the elastic constants of hexagonal BaHgSn alloys. The material's optical characteristics verified its prospective use in infrared-visible devices. According to a thermo-electric properties analysis, at 20x10^18 {\Omega}-1.m-1.s-1, the electrical conductivity reaches its maximum after increasing gradually up to 500 K. Compared to other compounds, these results indicate that BaHgSn has potential for use in opto-electronic and thermo-electric devices.