Influence of heteroatoms on the optoelectronic properties of triphenylamine-based dyes for DSSCs application: A computational approach

Peter Kirenga, Stelyus L. Mkoma,Sixberth Mlowe,Yohana Msambwa,Lucy W. Kiruri,Fortunatus R. Jacob,James E. Mgaya,Grace A. Kinunda,Geradius Deogratias

Computational and Theoretical Chemistry（2022）

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摘要

•The influence of NH, O, S, Se and Te heteroatoms on the optical and electronic properties of dyes was investigated.•Two anchoring groups namely cyanoacrylic and hydantoin have been used.•The findings reveal that less electronegative heteroatoms improve the absorption characteristics of the sensitizers.•Adsorption of dyes on semiconductor are thermodynamically favourable as revealed from the binding energies using (TiO2)6 cluster.

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关键词

Chalcogen,DFT/TD-DFT,DSSC,Optoelectronics,TPA

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