Imperial College London
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Nicholas M Harrison

Faculty of Natural Sciences, Department of Chemistry

Chair of Computational Materials Science
 
 
 
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Contact

 

+44 (0)20 7594 5884nicholas.harrison Website

 
 
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Location

 

401LMolecular Sciences Research HubWhite City Campus

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Summary

 

Publications

Citation

BibTex format

@article{Mistry:2023:10.1021/acs.chemmater.2c01646,
author = {Mistry, EDR and Lubert-Perquel, D and Nevjestic, I and Mallia, G and Ferrer, P and Roy, K and Held, G and Tian, T and Harrison, NM and Heutz, S and Petit, C},
doi = {10.1021/acs.chemmater.2c01646},
journal = {Chemistry of Materials},
pages = {1858--1867},
title = {Paramagnetic states in oxygen-doped boron nitride extend light harvesting and photochemistry to the deep visible region},
url = {http://dx.doi.org/10.1021/acs.chemmater.2c01646},
volume = {35},
year = {2023}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - A family of boron nitride (BN)-based photocatalysts for solar fuel syntheses have recently emerged. Studies have shown that oxygen doping, leading to boron oxynitride (BNO), can extend light absorption to the visible range. However, the fundamental question surrounding the origin of enhanced light harvesting and the role of specific chemical states of oxygen in BNO photochemistry remains unanswered. Here, using an integrated experimental and first-principles-based computational approach, we demonstrate that paramagnetic isolated OB3 states are paramount to inducing prominent red-shifted light absorption. Conversely, we highlight the diamagnetic nature of O–B–O states, which are shown to cause undesired larger band gaps and impaired photochemistry. This study elucidates the importance of paramagnetism in BNO semiconductors and provides fundamental insight into its photophysics. The work herein paves the way for tailoring of its optoelectronic and photochemical properties for solar fuel synthesis.
AU  - Mistry,EDR
AU  - Lubert-Perquel,D
AU  - Nevjestic,I
AU  - Mallia,G
AU  - Ferrer,P
AU  - Roy,K
AU  - Held,G
AU  - Tian,T
AU  - Harrison,NM
AU  - Heutz,S
AU  - Petit,C
DO  - 10.1021/acs.chemmater.2c01646
EP  - 1867
PY  - 2023///
SN  - 0897-4756
SP  - 1858
TI  - Paramagnetic states in oxygen-doped boron nitride extend light harvesting and photochemistry to the deep visible region
T2  - Chemistry of Materials
UR  - http://dx.doi.org/10.1021/acs.chemmater.2c01646
UR  - https://www.webofscience.com/api/gateway?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000953706200001&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=a2bf6146997ec60c407a63945d4e92bb
UR  - https://pubs.acs.org/doi/10.1021/acs.chemmater.2c01646
UR  - http://hdl.handle.net/10044/1/107020
VL  - 35
ER  -
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