Using hybrid-functional first-principles calculation combined with the supercell method and band unfolding technique we investigate the band structure of non-strained Ge 1−x Sn x alloys with various Sn concentrations. The calculations show that at the Sn concentration of ∼ 3.1 mol% the GeSn alloy presents a direct band gap. The variation of the band structure are ascribed to the weaker electro-negativity of Sn atoms and a slight charge transfer from Sn atoms to Ge atoms.
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