Physical Sciences and Mathematics Commons^™

Direct Enumeration Of Alloy Configurations For Electronic Structural Properties, Gus L. W. Hart, Peter A. Graf, Kwiseon Kim, Wesley B. Jones

Faculty Publications

We present and apply an approach to directly enumerate the band gaps and effective masses of all possible zinc blende-based alloy configurations whose unit cell contains up to a specified number of atoms. This method allows us to map the space of band gaps and effective masses versus alloy composition and atomic configuration. We demonstrate that a large number of band gaps and effective masses are available. We also discuss convergence of the method with respect to unit cell size and the combined optimization of band gap and effective mass for AlGaAs and GaInP semiconductor alloys.