Dresden 2014 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 107: Poster: Emerging oxide semiconductors / Oxides other than ZnO and its relatives

HL 107.8: Poster

Donnerstag, 3. April 2014, 17:00–20:00, P1

Ab-initio investigation of intermediate tin oxides — •Bianca Eifert and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392, Germany

Tin forms two stable oxides, a monoxide and a dioxide. Both are of great interest for applications as diverse as optoelectronics and electrochemistry. Electronically, the two oxides are quite different: Tin dioxide (SnO₂) is a wide-bandgap n-type semiconductor, while tin monoxide (SnO) is usually regarded as a semimetal or a small-bandgap p-type semiconductor. SnO₂ has been investigated in some depth both experimentally and theoretically, but SnO is less well-examined. Moreover, SnO disproportionates into Sn and SnO₂ at elevated temperatures, forming intermediate oxides of varying stoichiometry in the process. The preferred stoichiometries and crystal structures of these metastable phases are still unknown. In the present work, we use density functional theory (DFT) to determine and compare possible crystal structures as well as their stabilities relative to SnO and SnO₂ in order to suggest whether one of these structures might be grown experimentally. We also present calculations for the electronic structure of these intermediate oxides.