First principles calculation of optoelectronic, elastic, and thermoelectric properties of Ga2HgX4 (X = Se, Te) ternary chalcogenides

Abstract

Ga₂HgX₄ (X = Se, Te) materials offer remarkable optoelectronic and thermoelectric features, making them intriguing options for next-generation solar energy applications. The present investigation employs first-principles calculations to study the structure, optoelectronic, elastic, and transport features of Ga₂HgSe₄ and Ga₂HgTe₄. The study reveals an effective and stable crystal structure, as indicated by the computed formation and cohesive energy values, with direct energy gap values of 1.88 eV and 1.38 eV for Ga₂HgSe₄ and Ga₂HgTe₄, respectively, which renders these ideal for productive light absorption in the visible range. Optical features, including high absorption coefficients and dielectric constants, support their use as absorber materials in photovoltaic devices. The Boltzmann transport theory demonstrates high carrier mobility and thermopower. This study demonstrates their promising multifunctional materials that have high photovoltaic efficiency and outstanding thermoelectric performance, enabling their incorporation into green solar energy alternatives.