Dresden 2014 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 59: Metal Substrates I
O 59.8: Vortrag
Mittwoch, 2. April 2014, 17:45–18:00, WIL A317
Stability of surface adsorption patterns of Se on Mo(110): a first principles study — •Guido Roma1, Elaheh Ghorbani1, Hossein Mirhosseini1, Janos Kiss2, and Claudia Felser2 — 1Joh. Gutenberg University, Mainz, Germany — 2MPI for Chemical Physics of Solids, Dresden, Germany
The selenization of molybdenum is technologically relevant for the production of thin film chalcopyrite solar cells. But it could become very important also for the production of nanostructures based on the layered compound MoSe2. However, the control of the process is still very poor, due to the lack of basic knowledge of the surface thermodynamics of the system. We present a theoretical study of 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.