Real-structure effects: Absorption edge of MgxZn1-xO, CdxZn1-xO, and n-type ZnO from ab-initio calculations

被引：6

作者：

Schleife, Andre ^{[1
,3
]}

Bechstedt, Friedhelm ^{[2
,3
]}

机构：

[1] Lawrence Livermore Natl Lab, Condensed Matter & Mat Div, Livermore, CA 94550 USA

[2] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany

[3] ETSF, Milan, Italy

来源：

OXIDE-BASED MATERIALS AND DEVICES III | 2012年 / 8263卷

关键词：

real-structure effects; ab initio electronic structure methods; fundamental band gaps; optical absorption; alloy; degenerate electron gas; BAND-GAP; OPTICAL-PROPERTIES; THIN-FILMS; TRANSPARENT; MGO; 1ST-PRINCIPLES; EPILAYERS; CDO;

D O I：

10.1117/12.910840

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The continuously increasing power of modern supercomputers renders the application of more and more accurate parameter-free models to systems of increasing complexity feasible. Consequently, it becomes possible to even treat different real-structure 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.

引用

页数：6

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