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Proceedings Paper

Real-structure effects: Absorption edge of MgxZn1-xO, CdxZn1-xO, and n-type ZnO from ab-initio calculations
Author(s): André Schleife; Friedhelm Bechstedt
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Paper 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.

Paper Details

Date Published: 1 March 2012
PDF: 6 pages
Proc. SPIE 8263, Oxide-based Materials and Devices III, 826309 (1 March 2012); doi: 10.1117/12.910840
Show Author Affiliations
André Schleife, Lawrence Livermore National Lab. (United States)
Friedhelm Bechstedt, Friedrich-Schiller-Univ. Jena and European Theoretical Spectroscopy Facility (Germany)


Published in SPIE Proceedings Vol. 8263:
Oxide-based Materials and Devices III
Ferechteh H. Teherani; David C. Look; David J. Rogers, Editor(s)

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