Abstract
The Schottky barrier behavior and stability of Fe3Si/Ge(111) interfaces were studied for various types of interface structures using the first-principles calculations. By analyzing the electron density profiles and formation energies, it was shown that an atomically flat interface grown on a Ge–α surface and with only a Ge–Si bond is quasi-stable and has a large Schottky barrier height of around 0.1 eV for hole carriers, while most flat interfaces grown on Ge–β surfaces and with Ge–Fe bonds are stable and have nearly zero Schottky barrier heights. Moreover, we found that interfaces with Ge vacancies also have nearly zero Schottky barrier heights. These results can explain the Schottky-barrier variation observed in recent experiments.
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