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Dispelling the Myth of Passivated Codoping in TiO2.

ABSTRACT: Modification of TiO2 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 TiO2. Our results indicate that the natural defect chemistry of the host system (in this case n-type anatase TiO2) 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.

SUBMITTER: Williamson BAD 

PROVIDER: S-EPMC6483321 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature

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Dispelling the Myth of Passivated Codoping in TiO<sub>2</sub>.

Williamson Benjamin A D BAD   Buckeridge John J   Chadwick Nicholas P NP   Sathasivam Sanjayan S   Carmalt Claire J CJ   Parkin Ivan P IP   Scanlon David O DO  

Chemistry of materials : a publication of the American Chemical Society 20190317 7

Modification of TiO<sub>2</sub> 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  ...[more]

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