Abstract
Abstract Structural disparity between fourfold-coordinated wurtzite ZnO and sixfold-coordinated rocksalt MgO II-VI semiconductors compounds disfavor their binding into a stable II-VI alloy. Here we search for a stable Zn–Mg–O system under ambient conditions by first-principles evolutionary searches. A new thermodynamically stable cubic phase Mg3ZnO4, space group Pm3m has been uncovered. Computed elastic constants, and phonon spectrum reveal the mechanic and dynamic stabilities of this phase. Using state-of-the-art quasiparticle-LDA-1/2 approach, we found a marked band-gap bowing parameter of ~4.2eV. The origin of the nonlinearity of the band gap emerges predominantly from electronic-charge-exchange effect.
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.
