Predicting the stability of surface phases of molybdenum selenides

Journal Article · Mon Feb 10 00:00:00 EST 2014 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4865764· OSTI ID:22283145

Roma, Guido ^[1]; Ghorbani, Elaheh ^[1]; Mainz, IBM ^[2]; Mirhosseini, Hossein; Kühne, Thomas D. ^[1]; Kiss, Janos; Felser, Claudia ^[1]

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1. Institut für Anorganische Chemie und Analytische Chemie, Johannes Gutenberg Universität, D-55128, Mainz (Germany)
2. Germany

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.

• OSTI ID: 22283145
• Journal Information: Applied Physics Letters, Vol. 104, Issue 6; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0003-6951
• Country of Publication: United States
• Language: English

Related Subjects

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