Surface passivation optimization using DIRECT

Journal Article · Sun Jun 10 00:00:00 EDT 2007 · Journal of Computational Physics

DOI:https://doi.org/10.1016/j.jcp.2006.10.033· OSTI ID:20991589

Graf, Peter A ^[1]; Kim, Kwiseon ^[1]; Jones, Wesley B ^[1]; Wang, Lin-Wang ^[2]

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1. National Renewable Energy Laboratory (NREL), Golden, CO 80401 (United States)
2. Computational Research Division, Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA 94720 (United States)

We describe a systematic and efficient method of determining pseudo-atom positions and potentials for use in nanostructure calculations based on bulk empirical pseudopotentials (EPMs). Given a bulk EPM for binary semiconductor X, we produce parameters for pseudo-atoms necessary to passivate a nanostructure of X in preparation for quantum mechanical electronic structure calculations. These passivants are based on the quality of the wave functions of a set of small test structures that include the passivants. Our method is based on the global optimization method DIRECT. It enables and/or streamlines surface passivation for empirical pseudopotential calculations.

• OSTI ID: 20991589
• Journal Information: Journal of Computational Physics, Vol. 224, Issue 2; Other Information: DOI: 10.1016/j.jcp.2006.10.033; PII: S0021-9991(06)00550-X; Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9991
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ELECTRONIC STRUCTURE
NANOSTRUCTURES
OPTIMIZATION
PASSIVATION
POTENTIALS
QUANTUM MECHANICS
SEMICONDUCTOR MATERIALS
SURFACES
WAVE FUNCTIONS