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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
