Regensburg 2013 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 15: Poster Session

MM 15.47: Poster

Montag, 11. März 2013, 18:00–20:00, Poster E

Advanced electronic structure calculations of transparent conducting oxide materials — Hemant Dixit, Rolando Saniz, Dirk Lamoen, and •Bart Partoens — CMT and EMAT, Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerp, Belgium

Transparent conducting oxides (TCO) constitute a unique class of materials which combine two physical properties together - high optical transparency and high electrical conductivity. TCOs are widely used in commercial applications such as liquid crystal displays, touch-screen devices, solar cells etc. Thus it is imperative to search for high performance novel TCO materials system. An accurate description of electronic band structure lies at the heart of advanced materials design. Despite of the success demonstrated by ab-initio density functional theory in describing ground state material properties, the key physical property of TCO i.e. the band gap, is poorly described with the standard local density approximation or generalized gradient approximation. Here we will discuss the electronic band structure of prototype TCO materials using advanced electronic structure methods, namely, the state of the art GW approximation and Tran-Blaha modified Becke-Johnson potential scheme. The results obtained for the key physical properties namely the band gap and electron effective mass are discussed along with the position of the ‘d’ orbitals in the electronic band structure. Such a systematic comparison provides useful insights into the electronic band structure of complex oxide systems and also suggests a recipe for high-throughput materials design.