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Dispelling the Myth of Passivated Codoping in TiO(2)

[Image: see text] Modification of TiO(2) to increase its visible light activity and promote higher performance photocatalytic ability has become a key research goal for materials scientists in the past 2 decades. One of the most popular approaches proposed this as “passivated codoping”, whereby an e...

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Autores principales: Williamson, Benjamin A. D., Buckeridge, John, Chadwick, Nicholas P., Sathasivam, Sanjayan, Carmalt, Claire J., Parkin, Ivan P., Scanlon, David O.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2019
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6483321/
https://www.ncbi.nlm.nih.gov/pubmed/31031526
http://dx.doi.org/10.1021/acs.chemmater.9b00257
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author Williamson, Benjamin A. D.
Buckeridge, John
Chadwick, Nicholas P.
Sathasivam, Sanjayan
Carmalt, Claire J.
Parkin, Ivan P.
Scanlon, David O.
author_facet Williamson, Benjamin A. D.
Buckeridge, John
Chadwick, Nicholas P.
Sathasivam, Sanjayan
Carmalt, Claire J.
Parkin, Ivan P.
Scanlon, David O.
author_sort Williamson, Benjamin A. D.
collection PubMed
description [Image: see text] Modification of TiO(2) to increase its visible light activity and promote higher performance photocatalytic ability has become a key research goal for materials scientists in the past 2 decades. One of the most popular approaches proposed this as “passivated codoping”, whereby an equal number of donor and acceptor dopants are introduced into the lattice, producing a charge neutral system with a reduced band gap. Using the archetypal codoping pairs of [Nb + N]- and [Ta + N]-doped anatase, we demonstrate using hybrid density functional theory that passivated codoping is not achievable in TiO(2). Our results indicate that the natural defect chemistry of the host system (in this case n-type anatase TiO(2)) is dominant, and so concentration parity of dopant types is not achievable under any thermodynamic growth conditions. The implications of passivated codoping for band gap manipulation in general are discussed.
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spelling pubmed-64833212019-04-26 Dispelling the Myth of Passivated Codoping in TiO(2) Williamson, Benjamin A. D. Buckeridge, John Chadwick, Nicholas P. Sathasivam, Sanjayan Carmalt, Claire J. Parkin, Ivan P. Scanlon, David O. Chem Mater [Image: see text] Modification of TiO(2) to increase its visible light activity and promote higher performance photocatalytic ability has become a key research goal for materials scientists in the past 2 decades. One of the most popular approaches proposed this as “passivated codoping”, whereby an equal number of donor and acceptor dopants are introduced into the lattice, producing a charge neutral system with a reduced band gap. Using the archetypal codoping pairs of [Nb + N]- and [Ta + N]-doped anatase, we demonstrate using hybrid density functional theory that passivated codoping is not achievable in TiO(2). Our results indicate that the natural defect chemistry of the host system (in this case n-type anatase TiO(2)) is dominant, and so concentration parity of dopant types is not achievable under any thermodynamic growth conditions. The implications of passivated codoping for band gap manipulation in general are discussed. American Chemical Society 2019-03-17 2019-04-09 /pmc/articles/PMC6483321/ /pubmed/31031526 http://dx.doi.org/10.1021/acs.chemmater.9b00257 Text en Copyright © 2019 American Chemical Society This is an open access article published under a Creative Commons Attribution (CC-BY) License (http://pubs.acs.org/page/policy/authorchoice_ccby_termsofuse.html) , which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.
spellingShingle Williamson, Benjamin A. D.
Buckeridge, John
Chadwick, Nicholas P.
Sathasivam, Sanjayan
Carmalt, Claire J.
Parkin, Ivan P.
Scanlon, David O.
Dispelling the Myth of Passivated Codoping in TiO(2)
title Dispelling the Myth of Passivated Codoping in TiO(2)
title_full Dispelling the Myth of Passivated Codoping in TiO(2)
title_fullStr Dispelling the Myth of Passivated Codoping in TiO(2)
title_full_unstemmed Dispelling the Myth of Passivated Codoping in TiO(2)
title_short Dispelling the Myth of Passivated Codoping in TiO(2)
title_sort dispelling the myth of passivated codoping in tio(2)
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6483321/
https://www.ncbi.nlm.nih.gov/pubmed/31031526
http://dx.doi.org/10.1021/acs.chemmater.9b00257
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