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Adsorption and Light Absorption Properties of 2-Anthroic Acid on Titania: a Density Functional Theory – Time-Dependent Density Functional Theory Study

Published online by Cambridge University Press:  11 April 2016

Sergei Manzhos  and
Konstantinos Kotsis
Sergei Manzhos*
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
Konstantinos Kotsis
Affiliation:
Department of Mechanical Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576
*
*E-mail: [email protected]
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Abstract

The adsorption 2-anthroic acid on titania has been shown to result in an interfacial charge transfer band, which makes this a promising interface for dye-sensitized solar cells with direct injection. Here, we model the adsorption of 2-anthroic acid on a TiO2 nanocluster exhibiting a (101)-like interface and compute light absorption properties of this system using for the first time a hybrid functional. The band alignment and the formation of interfacial charge transfer bands proposed in previous experimental and lower-level computational works are confirmed.

Keywords

simulationabsorptionphotovoltaic
Type
Articles
Information
MRS Advances , Volume 1 , Issue 41: Energy and Environment , 2016 , pp. 2795 - 2800
Copyright
Copyright © Materials Research Society 2016 

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References

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