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

B. B. Smith, A. J. Nozik

Research output: Contribution to journalArticlepeer-review

42 Scopus Citations

Abstract

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(H2O)62+/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.

Original languageAmerican English
Pages (from-to)2459-2475
Number of pages17
JournalJournal of Physical Chemistry B
Volume101
Issue number14
DOIs
StatePublished - 1997

NREL Publication Number

  • NREL/JA-450-23337

Fingerprint

Dive into the research topics of 'Theoretical Studies of Electron Transfer and Electron Localization at the Semiconductor-Liquid Interface'. Together they form a unique fingerprint.

Cite this