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.
Original Publication Citation
Kwiseon Kim, Peter A. Graf, Wesley B. Jones and Gus L. W. Hart, "Direct enumeration of alloy configurations for electronic structural properties," Appl. Phys. Lett. 87, 243111 (8 Dec. 25). The original article may be found here: http://apl.aip.org/resource/1/applab/v87/i24/p243111_s1
BYU ScholarsArchive Citation
Hart, Gus L. W.; Graf, Peter A.; Kim, Kwiseon; and Jones, Wesley B., "Direct enumeration of alloy configurations for electronic structural properties" (2005). All Faculty Publications. 347.
American Institute of Physics
Physical and Mathematical Sciences
Physics and Astronomy
© 2005 American Institute of Physics
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