Williamson, BAD; Buckeridge, J; Chadwick, NP; Sathasivam, S; Carmalt, CJ; Parkin, IP; Scanlon, DO; (2019) Dispelling the Myth of Passivated Codoping in TiO2. Chemistry of Materials , 31 (7) pp. 2577-2589. 10.1021/acs.chemmater.9b00257.

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Abstract

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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