Structural and Electronic Properties of Semiconductor Quaternary Solid Solutions from Computational Alchemy
Abstract
Quaternary semiconductor alloys offer enhanced flexibility in the design of the materials properties with respect to their ternary (pseudo-binary) counterparts. Zn_xMg_1-xS_ySe_1-y solid solutions, in particular, are receiving a special attention in view of their possible application in the blue-green opto-electronic technology. The structure and phase stability of Zn_xMg_1-xS_ySe_1-y alloys is determined by first-principles Monte Carlo simulations based on the computational alchemy approach previously successfully applied to binary and pseudo-binary solid solutions. These simulations give access to such information such as the phase diagram, the lattice parameter vs. compositions profile, and to short-range composition correlations. This information is then used to study the band gap as a function of the compositions.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1997
- Bibcode:
- 1997APS..MAR.S2413S