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Electronic and Optical Properties of Mgo, Zno, and Cdo: Parameter-free Calculation of Real-structure Effects in Three Transparent Conductive Oxides German edition
André Schleife
Electronic and Optical Properties of Mgo, Zno, and Cdo: Parameter-free Calculation of Real-structure Effects in Three Transparent Conductive Oxides German edition
André Schleife
Nowadays, challenging parameter-free studies within computational condensed-matter physics facilitate the rapid progress of semiconductor technology towards computer-aided materials design. Theoretical-spectroscopy techniques provide insight into electronic excitations, dealing with the many-body aspect arising due to the involved electron-electron interaction. In this work, such numerical approaches are further developed and applied to the transparent conductive oxides MgO, ZnO, and CdO. These materials are important for transparent-oxide electronics, e.g., photovoltaics. Electronic properties are calculated within Hedin's GW approximation, yielding band structures, densities of states, spin-orbit splittings, effective band masses, and natural band discontinuities. The optical properties are computed by solving a Bethe-Salpeter equation for the polarization function, leading to the complex dielectric function including excitonic and local-field effects. A special focus lies on several imperfections that affect these properties: Uniaxial and biaxial strain, iso- and heterostructural alloys, the oxygen vacancy in MgO, and the effects due to free electrons in heavily doped ZnO.
Mídia | Livros Paperback Book (Livro de capa flexível e brochura) |
Lançado | 18 de agosto de 2011 |
ISBN13 | 9783838127668 |
Editoras | Südwestdeutscher Verlag für Hochschulsch |
Páginas | 148 |
Dimensões | 150 × 9 × 226 mm · 238 g |
Idioma | German |
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