Real-structure effects: Absorption edge of Mg xZn 1-xO, Cd xZn 1-xO, and n-type ZnO from ab-initio calculations

André Schleife, Friedhelm Bechstedt

Research output: Chapter in Book/Report/Conference proceedingConference contribution


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 Mg xZn 1-xO and Cd xZn 1-xO alloys. We discuss the results in comparison to values for In 2O 3, SnO 2, SnO, and SiO 2. 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.

Original languageEnglish (US)
Title of host publicationOxide-Based Materials and Devices III
StatePublished - 2012
Externally publishedYes
EventOxide-Based Materials and Devices III - San Francisco, CA, United States
Duration: Jan 22 2012Jan 25 2012

Publication series

NameProceedings of SPIE - The International Society for Optical Engineering
ISSN (Print)0277-786X


OtherOxide-Based Materials and Devices III
Country/TerritoryUnited States
CitySan Francisco, CA


  • ab initio electronic structure methods
  • alloy
  • degenerate electron gas
  • fundamental band gaps
  • optical absorption
  • real-structure effects

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Computer Science Applications
  • Applied Mathematics
  • Electrical and Electronic Engineering


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