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New insights into Se/BiVO 4 heterostructure for photoelectrochemical water splitting: A combined experimental and DFT study

journal contribution
posted on 05.01.2018 by Siti Nur Farhana M. Nasir, Habib Ullah, Mehdi Ebadi, Asif A. Tahir, Jagdeep Sagu, Mohd Mat Teridi
Monoclinic clinobisvanite BiVO4 is one of the most promising materials in the field of solar water splitting due to its band gap and suitable valence band maximum (VBM) position. We have carried out comprehensive experimental and periodic density functional theory (DFT) simulations of BiVO4 heterojunction with selenium (Se-BiVO4), to understand the nature of the heterojunction. We have also investigated the contribution of Se to higher performance by effecting morphology, light absorption, and charge transfer properties in heterojunction. Electronic properties simulations of BiVO4 show that its VBM and conduction band minimum (CBM) are comprised of O 2p and V 3d orbitals, respectively. The Se/BiVO4 heterojunction has boosted the photocurrent density by 3-fold from 0.7 to 2.2 mA cm−2 at 1.3 V vs SCE. The electrochemical impedance and Mott−Schottky analysis result in favorable charge transfer characteristics, which account for the higher performance in Se/BiVO4 as compared to the BiVO4 and Se. Finally, spectroscopic, photoelectrochemical, and DFT show that Se makes a direct Z-scheme (band alignments) with BiVO4 where the photoexcited electron of BiVO4 recombines with the VB of Se, giving electron−hole separation at Se and BiVO4, respectively; as a result, enhanced photocurrent is obtained.

Funding

This work was supported by the National University of Malaysia GUP-2016-089.

History

School

  • Science

Department

  • Chemistry

Published in

The Journal of Physical Chemistry C

Volume

121

Issue

11

Pages

6218 - 6228

Citation

NASIR, S.N.F.M. ...et al., 2017. New insights into Se/BiVO 4 heterostructure for photoelectrochemical water splitting: A combined experimental and DFT study. The Journal of Physical Chemistry C, 121(11), pp. 6218-6228.

Publisher

© American Chemical Society (ACS)

Version

VoR (Version of Record)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/

Acceptance date

25/02/2017

Publication date

2017

Notes

This paper is in closed access.

ISSN

1932-7447

eISSN

1932-7455

Language

en

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