Regensburg 2013 – scientific programme
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HL: Fachverband Halbleiterphysik
HL 67: Focus Session (Posters): Crystalline n-type semiconducting oxides - SnO2, Ga2O3, and In2O3 for novel devices
HL 67.2: Poster
Wednesday, March 13, 2013, 16:00–20:00, Poster A
Ab-initio investigation of various tin oxides — •Bianca Eifert and Christian Heiliger — I. Physikalisches Institut, Justus Liebig University Giessen, D-35392, Germany
Tin forms a stable dioxide and monoxide which are of great interest for applications ranging from optoelectronics to electrochemistry. Tin dioxide (SnO2) is a wide-bandgap n-type semiconductor, and it is the only oxide of tin that has been investigated in some depth experimentally and theoretically so far. Tin monoxide (SnO) is usually regarded as a semimetal or a small-bandgap p-type semiconductor. It is less well examined than the dioxide, and disproportionates to Sn and SnO2 at elevated temperatures. During this disproportionation reaction, oxides of intermediate stoichiometries such as Sn2O3 or Sn3O4 are often reported, and some experimental values for possible lattice parameters are available. The preferred stoichiometry and the exact crystal structure, however, remain unknown, and the electronic structure of these oxides is also not known yet. In the present work, we gain new theoretical insight into some of these open questions using density functional theory (DFT). We present calculations for the electronic structure of SnO as well as possible crystal structures of the intermediate oxides. The stabilities of the candidate structures will be compared to those of SnO and SnO2 in order to suggest whether one of these metastable structures might be grown experimentally.