Berlin 2015 – scientific programme

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DS: Fachverband Dünne Schichten

DS 37: Focussed Session: Oxide semiconductors II (joint session with HL)

DS 37.6: Invited Talk

Thursday, March 19, 2015, 16:45–17:15, H 2032

Thermodynamic stability and electronic structure of TCO surfaces: A computational approach — •Karsten Albe, Peter Agoston, Manuel Diehm, and Arno Fey — TU Darmstadt, FB 11, Fachgebiet Materialmodellierung, Jovanka-Bontschits-Str. 2, 64287 Darmstadt

A detailed understanding of the surface properties of transparent electrodes is a prerequisite for optimizing optoelectronic devices. In this contribution the thermodynamic stability and electronic properties of several experimentally observed low-index surfaces of bcc indium oxide (In2O3) and tin oxide (SnO2) are discussed based on results obtained by electronic structure calculations within density-functional theory. The influence of hydrogen, organic surfacants, n-type dopants (Sn), as well as the in-plane lattice strain are studied and compared to results of STM-studies on single crystalline samples. The computed data are also contrasted with results from photoelectron spectrocscopy on magetron-sputtered layers.