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Abstract The effect of Hg doping on the stability, mechanical, electronic and optical properties of zinc-blende CdSe is investigated theoretically by first-principles calculations. The stability of Cd0.75Hg0.25Se has been confirmed… Click to show full abstract
Abstract The effect of Hg doping on the stability, mechanical, electronic and optical properties of zinc-blende CdSe is investigated theoretically by first-principles calculations. The stability of Cd0.75Hg0.25Se has been confirmed based on our calculated results. We also find that Cd0.75Hg0.25Se is a ductile material. The band gap of Cd0.75Hg0.25Se is calculated by using the hybrid functional HSE06, and it shows a suitable band gap value (1.28 eV). The optical absorption ability of Cd0.75Hg0.25Se is greatly improved. Cd0.75Hg0.25Se is expected to be a potential material for single-junction solar cells.
Journal Title: Chemical Physics
Year Published: 2021
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