Abstract
First-principles calculation reveals that doping of Be atoms at interstitial positions of ZnO is energetically favorable with negative heats of formation and would be probably co-existed with substitution of Zn by Be in real situations, which was neglected by other theoretical studies in the literature. Calculation also shows that substitution of Zn atoms by Be could enhance the band gap of ZnBeO phases, while interstitial Be atoms would decrease the band gap, and that such changes of band gap are fundamentally due to the increase of covalent and metallic bonding as a result of Be doping, respectively. The calculated results agree well with experimental observations and could clarify the controversies of the ZnBeO phases in the literature.
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.
