Department of Chemistry
University of Texas Austin
Single-junction photoelectrochemical devices suffer four unavoidable losses: lack of absorption of incident light, thermalization of ultra-band gap photons, differences between available and internal energy of thermalized excited states, and radiative decay. A recent article shows how a consideration of the absorption and transport properties of molecular chromophores and semiconductors can usefully predict optimal conditions for efficient solar energy conversion.
M.D. Archer, J.R. Bolton, "Requirements for ideal performance of photochemical and photovoltaic solar energy converters," Journal of Physical Chemistry, 94, 8028-35, 18 October 1990. (Newnham College, Cambridge, England; Cambridge University, England; University of Western Ontario, London)
Molecular dynamics, in simulating the motions of a system of particles, can describe fluctuations in positions of atoms as a function of time, even in very complex molecules. Applications described to illustrate the utility of these calculations include flexibility in ligand binding, rapid solvation of electron transfer states...