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Engineering Electronic Structure and Band Alignment of 2D Mg(OH) via Anion Doping for Photocatalytic Applications. | LitMetric

Engineering Electronic Structure and Band Alignment of 2D Mg(OH) via Anion Doping for Photocatalytic Applications.

Materials (Basel)

Entropic Interface Group, Engineering Product Development, Singapore University of Technology and Design, 8 Somapah Road, Singapore 487372, Singapore.

Published: May 2021

AI Article Synopsis

Article Abstract

The wide bandgap of 2D Mg(OH) inhibits its applications in visible-light photocatalytic applications. Besides, its mismatched band alignment to the redox potential of O/HO, brings about low efficacy of water-splitting performance. Therefore, to release the powder of 2D Mg(OH) in photocatalytic research, we explore anion doping strategies to engineer its electronic structure. Here, anion doping effects on electronic properties of 2D Mg(OH) are investigated by using DFT calculations for seven dopants (F, Cl, S, N, P, SO, and PO). We found (1) S, N and P doping remarkably reduces its band gap from 4.82 eV to 3.86 eV, 3.79 eV and 2.69 eV, respectively; (2) the band gap reduction is induced by the electron transfer to the dopant atoms; (3) F, Cl, SO, and PO doping shifts its valence band to be lower than the oxidation potential of O/HO to render its band structure appropriate for photocatalytic water splitting. These results suggest that not only electrical conductivity of 2D Mg(OH) can be increased but also their band structure be aligned by using the proposed anion doping strategy. These results enable a new photocatalytic materials design approach while offering exciting possibilities in applications of high-current electrolysis, chemical gas sensing, and photocatalysis.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC8158096PMC
http://dx.doi.org/10.3390/ma14102640DOI Listing

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