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Abstract:
The selenization of molybdenum might become an important step in the
production of nanostructures based on the layered compound MoSe2. It is
already technologically relevant for the production of thin film
chalcopyrite solar cells. However, the control of the process is still
very poor, due to the lack of basic knowledge of the surface
thermodynamics of the system. Here, we present a theoretical study on
the stability of surface adlayers of Se on the Mo(110) surface,
predicting surface patterns and their stability range in terms of
temperature and selenium partial pressure. Our results, based on density
functional theory, show that the attainable Se coverages range from 1/4
to 3/4 of a monolayer for systems in equilibrium with a gas formed of Se
molecules. We provide simulated scanning tunneling microscopy images to
help the experimental characterization of adsorbed surface patterns. (C)
2014 AIP Publishing LLC.
