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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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Detalles Bibliográficos
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
Descripción
Sumario:[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.