Direct enumeration of alloy configurations for electronic structural properties | Zendy

Peter Gräf | Zendy; Kwiseon Kim | Zendy; Wesley Jones | Zendy; Gus L. W. Hart | Zendy

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Direct enumeration of alloy configurations for electronic structural properties

Author(s) -

Peter Gräf,

Kwiseon Kim,

Wesley Jones,

Gus L. W. Hart

Publication year - 2005

Publication title -

applied physics letters

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.182

H-Index - 442

eISSN - 1077-3118

pISSN - 0003-6951

DOI - 10.1063/1.2142091

Subject(s) - alloy , enumeration , band gap , semiconductor , convergence (economics) , unit (ring theory) , effective mass (spring–mass system) , zinc , electronic band structure , materials science , wide bandgap semiconductor , space (punctuation) , optoelectronics , computer science , physics , condensed matter physics , mathematics , metallurgy , quantum mechanics , combinatorics , mathematics education , economics , economic growth , operating system

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.

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