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Title: Predicting the stability of surface phases of molybdenum selenides

The selenization of molybdenum might become an important step in the production of nanostructures based on the layered compound MoSe{sub 2}. 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.
Authors:
 [1] ;  [2] ;  [1] ;  [3] ; ;  [1] ; ;  [1] ;  [3]
  1. Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg Universität, D-55128, Mainz (Germany)
  2. (France)
  3. (Germany)
Publication Date:
OSTI Identifier:
22283145
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 104; Journal Issue: 6; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; CHALCOPYRITE; COMPUTERIZED SIMULATION; DENSITY FUNCTIONAL METHOD; MOLECULES; MOLYBDENUM; MOLYBDENUM SELENIDES; NANOSTRUCTURES; PARTIAL PRESSURE; PHASE STABILITY; SCANNING TUNNELING MICROSCOPY; SELENIUM; SOLAR CELLS; SURFACES; THERMODYNAMICS; THIN FILMS