Artificial evolution of coumarin dyes for dye sensitized solar cells

作者: Vishwesh Venkatraman , Sailesh Abburu , Bjørn Kåre Alsberg

DOI: 10.1039/C5CP04624F

关键词: Applicability domainDye-sensitized solar cellEvolutionary algorithmOpen-circuit voltageQuantitative structure–activity relationshipBiological systemNanotechnologyDensity functional theoryChemistryShort circuitAb initio

摘要: The design and discovery of novel molecular structures with optimal properties has been an ongoing effort for materials scientists. This field has in general been dominated by experiment driven trial-and-error approaches that are often expensive and time-consuming. Here, we investigate if a de novo computational design methodology can be applied to the design of coumarin-based dye sensitizers with improved properties for use in Grätzel solar cells. To address the issue of synthetic accessibility of the designed compounds, a fragment …

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