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First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces [electronic resource].

Published:
Washington, D.C. : United States. Dept. of Energy. Office of Basic Energy Sciences, 2014.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description:
Article numbers 176,802 : digital, PDF file
Additional Creators:
Brookhaven National Laboratory, United States. Department of Energy. Office of Basic Energy Sciences, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary:
A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b1 energy level in water. The application to the specific cases of nonpolar (101 ̄0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.
Report Numbers:
E 1.99:bnl--107392-2015-ja
bnl--107392-2015-ja
Subject(s):
Note:
Published through SciTech Connect.
10/21/2014.
"bnl--107392-2015-ja"
"KC0301020"
Physical Review Letters 113 17 ISSN 0031-9007; PRLTAO AM
Kharche, Neerav; Muckerman, James; Hybertsen, Mark.
Funding Information:
SC00112704
CO045
View MARC record | catkey: 24045519