Abstract
We report the results of a self-consistent pseudopotential study including structural, optical, and thermodynamic properties of cubic ${\mathrm{Zn}}_{1\ensuremath{-}x}{\mathrm{Be}}_{x}\mathrm{Se}$ semiconductor alloy. The system is modeled in various possible configurations using a large 64-atom supercell. The evaluated band-gap bowing is in good agreement with the experimental data. The different roles of structural and chemical effects on the gap bowing and its variation with composition are identified and discussed. It is found that structural effect, i.e., the relaxation of atomic bonds, overwhelms the other contributions to the gap bowing. Lattice parameter fulfills Vegard's law with a small downward bowing deviation of about $0.04\phantom{\rule{0.3em}{0ex}}\mathrm{\AA{}}$. Our calculated bond lengths appear to be more reliable compared with those obtained from previous theoretical studies using smaller atomic supercell. Besides, a regular-solution model was used to investigate the thermodynamic stability of ${\mathrm{Zn}}_{1\ensuremath{-}x}{\mathrm{Be}}_{x}\mathrm{Se}$, which mainly indicates a wide phase miscibility gap.
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.
