Abstract
Abstract The phase transition pressure, electronic structure, optical properties and stability for ZnSe and Cr2+:ZnSe with different doping concentrations were calculated by first-principles calculation based on density-functional theory. The phase transition pressure was calculated by enthalpy-pressure relation. The introduction of dopant (Cr2+) reduces the phase transition pressure, and the phase transition pressure decreases with the increase of doping concentration. The high pressure enhances the degeneracy of Cr-d orbitals. Under the high-pressure conditions, the absorption peak positions of Cr2+:ZnSe have obvious blue-shift. Meanwhile, the stability of structures for ZnSe and Cr2+:ZnSe were further confirmed by defect formation energy and elastic constants.
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