A wave packet model for electron transfer and its implications for the semiconductor-liquid interface

Journal Article · Thu Nov 11 04:00:00 EST 1999 · Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical

DOI:https://doi.org/10.1021/jp990836s· OSTI ID:20003236

Smith, B B; Nozik, A J

This paper establishes the computational feasibility and examines the implications of a particular technique for simulations of time dependent electron transfer (ET) at semiconductor-liquid interfaces (SLIs). The methodology uses a one electron formalism employing wave packets, pseudopotentials, and molecular dynamics, which the authors dub WPMD. They describe a detailed mechanism for SLI ET by using the methodology. The model is versatile enough to address conventional SLI ET, surface state and adsorption mediated ET, photoexcited ET, and ET between quantum dots and other microstructures. They contrast the perspectives of their WPMD model of SLI ET with those in traditional literature and find substantial differences. The use of standard Landau-Zener theory for SLI ET is found particularly problematic.

• Research Organization: National Renewable Energy Lab., Golden, CO (US)
• Sponsoring Organization: US Department of Energy
• OSTI ID: 20003236
• Journal Information: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical, Journal Name: Journal of Physical Chemistry B: Materials, Surfaces, Interfaces, amp Biophysical Journal Issue: 45 Vol. 103; ISSN JPCBFK
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ELECTRON TRANSFER
LIQUIDS
MOLECULAR DYNAMICS METHOD
SEMICONDUCTOR MATERIALS
SURFACES
WAVE PACKETS