1 March 2012 Real-structure effects: Absorption edge of MgxZn1-xO, CdxZn1-xO, and n-type ZnO from ab-initio calculations
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Proceedings Volume 8263, Oxide-based Materials and Devices III; 826309 (2012) https://doi.org/10.1117/12.910840
Event: SPIE OPTO, 2012, San Francisco, California, United States
Abstract
The continuously increasing power of modern supercomputers renders the application of more and more accurate parameterfree models to systems of increasing complexity feasible. Consequently, it becomes possible to even treat different realstructure effects such as alloying or n-doping in systems like the technologically important transparent conducting oxides. In this paper we outline how we previously used a combination of quasiparticle calculations and a cluster expansion scheme to calculate the fundamental band gap of MgxZn1-xO and CdxZn1-xO alloys. We discuss the results in comparison to values for In2O3, SnO2, SnO, and SiO2. In addition, we discuss our extension of the Bethe-Salpeter approach that has been used to study the interplay of excitonic effects and doping in n-type ZnO. The dependence of the Burstein-Moss shift on the free-carrier concentration is analyzed.
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André Schleife, André Schleife, Friedhelm Bechstedt, Friedhelm Bechstedt, } "Real-structure effects: Absorption edge of MgxZn1-xO, CdxZn1-xO, and n-type ZnO from ab-initio calculations", Proc. SPIE 8263, Oxide-based Materials and Devices III, 826309 (1 March 2012); doi: 10.1117/12.910840; https://doi.org/10.1117/12.910840
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