Computational studies of the optical properties of silicon compounds bonding to silver atoms and with group III and V substituents

Abstract

AbstractSystems composed of silicon chains and silicon rings, either bonding to one or more Ag atoms or containing substituents from Group III (B, Al, and Ga) or Group V (N, P, and As) elements, have been computationally studied with density functional (DFT) and time‐dependent DFT methods to obtain their optical properties. Calculations have provided atomic conformations, excitation energies, and electronic oscillator strengths. Results are presented for 58 compounds to extract the correlation between absorbed light wavelengths, rates of absorption, and the size and composition of the systems, in a way that facilitates comparison of their optical properties. Analyses of the results provide insight on trends relevant to the absorption of near IR, visible, and near UV light. This is of interest in the preparation of surface materials by chemical vapor deposition for photovoltaics and in the utilization of solar energy. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010