Abstract:We use first-principle calculations based on hybrid functional and the Bethe-Salpeter equation method to investigate the electronic and optical properties of dichalcogenide TlGaTe2. Based on theoretical studies, TlGaTe2 has until recently been considered as an indirect band gap material, however; by employing more accurate hybrid functional model, we showed that although TlGaTe2 has an indirect band gap of 1.109 eV, it also exhibits a fundamental direct band gap of 1.129 eV. Our finding was further confirmed b… Show more
Based on the band structure of TlGaTe2 compound, the extrema of the valence and conduction bands were
determined and the tensor of the components of the inverse effective mass of electrons and holes was calculated.
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