Che-Wun Hong1,2, Wei-Hui Chen1
CMES-Computer Modeling in Engineering & Sciences, Vol.72, No.3, pp. 211-228, 2011, DOI:10.3970/cmes.2011.072.211
Abstract This paper intends to use semiconductor quantum dots (cadmium sulphide- CdS) and/or biological pigments (chlorophyll-a derivatives) to replace those expensive ruthenium (Ru) dyes in photoelectrochemical solar cells. Based on the computational quantum chemistry, the molecular structures of (CdS)n (n=1 ~ 22) clusters and chlorophyll-a derivatives (chlorin-H3+ and chlorin-H17+) are configured and optimized. Density functional theory (DFT) of the first principles calculations, which chose B3LYP (Becke 3-parameter Lee-Yang-Parr) and PBE (Perdew-Burke- Ernzerhof) exchange correlation functionals, is employed. Photoelectric properties, such as: molecular orbital, density of state (DOS), highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) and resultant band gaps… More >
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