Abstract
The electronic band structure, absorption and luminescence properties of Cr2+-doped ZnSe crystal have been investigated by first-principles calculations on the basis of density functional theory. First-principles calculations were carried out using the Vienna Ab-initio Simulation Package (VASP). It is shown that isolated impurity bands that mainly made up of Cr(d) orbitals are created in the band gap with the doping of Cr2+ ions. The Cr(d) orbitals are split into e and t2 groups because of the potential of the crystal. Theoretical absorption and luminescence spectra are calculated and compared with experimental data. An appropriate explanation of the experimental spectra is presented.
Sign-in/Register to access full text options 
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.
