Regensburg 2013 – scientific programme
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O: Fachverband Oberflächenphysik
O 13: Focus Session: Crystalline n-type semiconducting oxides - SnO2, Ga2O3, and In2O3 for novel devices (jointly with HL)
O 13.1: Topical Talk
Monday, March 11, 2013, 15:00–15:30, H2
Optical absorption and radiation damage in transparent conducting oxides — •Andre Schleife1, Friedhelm Bechstedt2, Alfredo Correa1, and Yosuke Kanai3 — 1Lawrence Livermore National Laboratory — 2Friedrich-Schiller-University Jena — 3University of North Carolina at Chapel Hill
Transparent conducting oxides are promising semiconductors with important technological applications in various areas of optoelectronics and photovoltaics. An accurate description of electronic excitations and their dynamics is crucial for predictive materials design: Outer-space applications, for instance, not only require fundamental understanding of optical absorption but also of radiation damage.
This talk outlines how parameter-free computational electronic-structure techniques based on many-body perturbation theory accomplish the scientific challenge of describing the quantum-mechanical many-body nature of the electron-electron interaction. Insight will be provided into quasiparticle and excitonic effects affecting optical properties of magnesium-, cadmium, and tin-oxide compounds. The impact of free electrons on the optical band gap will be discussed as an important real-structure effect, e.g. in n-doped cadmium oxide.
In addition, this talk will outline high-performance first-principles computational schemes for accurately characterizing non-adiabatic dynamics of electrons and nuclei: Understanding the electronic stopping and defects, e.g. when fast hydrogen atoms penetrate magnesium oxide, is essential for developing materials with high radiation resistance. Partly prepared by LLNL under Contract DE-AC52-07NA27344.