Regensburg 2016 – scientific programme
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O: Fachverband Oberflächenphysik
O 21: Morphology Prediction at Interfaces: Theory meets Experiment
O 21.7: Poster
Monday, March 7, 2016, 18:15–20:30, Poster E
Ab initio electron paramagnetic resonance study of 3C-SiC/SiO2 interfaces in SiC-nanofiber based solar cells — •Taufik Adi Nugraha1,2, Uwe Gerstmann2, Wolfgang Gero Schmidt2, and Stefan Wippermann1 — 1Max-Planck-Institut für Eisenforschung, Germany — 2University of Paderborn, Germany
Semiconducting nanocomposites, e. g. hybrid materials based on inorganic semiconducting 3C-SiC nanofibers and organic surfactants, provide genuinely novel pathways to exceed the Shockley-Queisser limit for solar energy conversion. The synthesis of such functionalized fibers can be performed completely using only inexpensive wet chemical solution processing. During synthesis a thin passivation layer is introduced between the SiC-fiber and surfactants, e. g. the native oxide, whose atomistic details are poorly understood. In this study, we utilize unpaired spins in interfacial defects to probe the local chemical environment with ab initio EPR (Electron Paramagnetic Resonance) calculations, which can be directly compared to experiment. Considering a wide variety of possible interfacial structures, a grand canonical approach is used to generate a phase diagram of the 3C-SiC/SiO2 interface as a function of the chemical potentials of Si, O and H, to provide favorable interfacial structures for g-tensor calculations. This study provides directions about specific types of interfacial defects and their impact on the electronic properties of the interface. The authors wish to thank S. Greulich-Weber for helpful discussions.