Berlin 2012 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 19: Clean surfaces I
O 19.2: Vortrag
Montag, 26. März 2012, 17:45–18:00, A 053
Electronic Surface Properties of Transparent Conducting Oxides from First Principles: In2O3, SnO2, and ZnO — •Benjamin Höffling1,2, Sebastian Küfner1,2, and Friedhelm Bechstedt1,2 — 1Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität,Max-Wien-Platz 1, 07743 Jena,Germany — 2Eutropean Theoretical Spectroscopy Facility (ETSF)
Transparent Conducting Oxides (TCOs) are important for their usage as transparent electrodes in optoelectric and photovoltaic devices as well as transparent electronics. The surface properties of these materials are therefore of great interest for future technical applications. Electronic parameters like the ionization energy, the electron affinity and the work function can be used for electronic band alignment with other semiconducting materials. The possible existence of electronic surface states in the fundamental band gap and the influence of dangling bonds play a crucial role for the efficiency of charge carrier separation in photovoltaic applications. Yet all of these key parameters are still controversially discussed in literature. We employ Density Functional Theory and most modern Quasiparticle Theory to predict electron affinity, ionization potential, surface energy and surface band structures for different surface orientations and terminations of the TCOs In2O3, SnO2 and ZnO. The results are compared with experimental observations and interpreted with regard to possible applications in optoelectric devices.