Theoretical Studies of Electron Transfer and Electron Localization at the Semiconductor-Liquid Interface

Journal Article · Thu Apr 03 04:00:00 EST 1997 · Journal of Physical Chemistry B

DOI:https://doi.org/10.1021/jp9630030· OSTI ID:915630

Smith, B B; Nozik, A J

We present new models and simulations of electron transfer (ET) at the semiconductor-liquid interface (SLI). The simulations are of a "first principles" molecular dynamics type and therefore incorporate electronic structure calculations. An In(H2O6)6 2+/3+ redox species, water, and InP semiconductor system are focused on. We discuss the problem of electron localization at this interface, especially as it relates to ET. The study allows the mechanism of the ET process to be analyzed. Rate constant calculations are performed with the dynamics of the entire system incorporated. We apparently present the first calculation of electron transfer coupling matrix elements for the SLI.

• Research Organization: National Renewable Energy Laboratory (NREL), Golden, CO.
• Sponsoring Organization: USDOE
• DOE Contract Number: AC36-99GO10337
• OSTI ID: 915630
• Journal Information: Journal of Physical Chemistry B, Journal Name: Journal of Physical Chemistry B Journal Issue: 14, 3 April 1997 Vol. 101; ISSN 1089-5647; ISSN JPCBFK
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ELECTRON TRANSFER
ELECTRONIC STRUCTURE
ELECTRONS
MATRIX ELEMENTS
Materials Science and Semiconductors
WATER