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The impact of boundary conditions on calculated photovoltages and photocurrents at photocatalytic interfaces

Published online by Cambridge University Press:  19 March 2018

Asif Iqbal Open the ORCID record for Asif Iqbal [Opens in a new window]  and
Kirk H. Bevan
Asif Iqbal*
Affiliation:
Materials Engineering, McGill University, Montréal, H3A 2B2, Québec, Canada
Kirk H. Bevan*
Affiliation:
Materials Engineering, McGill University, Montréal, H3A 2B2, Québec, Canada
*
Address all correspondence to Asif Iqbal and Kirk H. Bevan at E-mail: asif.iqbal@mail.mcgill.ca; kirk.bevan@mcgill.ca
Address all correspondence to Asif Iqbal and Kirk H. Bevan at E-mail: asif.iqbal@mail.mcgill.ca; kirk.bevan@mcgill.ca
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Abstract

This work presents an in-depth study of how the choice of boundary conditions can impact upon the calculated photovoltage and photocurrent in photoelectrochemical (PEC) devices. Utilizing a floating boundary condition for the electrostatic potential and pseudo-Schottky boundary conditions for the interfacial electron/hole currents, we show simultaneous calculation of photovoltage and photocurrent. We also explore the significance of capturing the photovoltage, with proper boundary conditions, to accurately replicate practical photocurrent along with the realistic band alignments. Finally, our results decouple the interfacial hole transfer from the recombination at the interface/space-charged region and suggest possible methods to engineer the mesoscopic transfer process at PEC electrodes.

Type
Research Letters
Information
MRS Communications , Volume 8 , Issue 2 , June 2018 , pp. 466 - 473
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Copyright
Copyright © Materials Research Society 2018 

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