Tuning electronic structure and optical properties of SrTiO3 by site-specific doping by Nb with N/B from hybrid functional calculations

In this study, the extensive density functional theory calculations are performed to modify the electronic structure of perovskite SrTiO3 by doping with Nb and N/B. The unoccupied states induced by the Nb monodoping at the Sr or Ti site, which were passivated in the codoped systems (the substitution of Nb at Ti site with the replacement of N at O site: Nb@Ti/N@O and the substitution of Nb at Sr site with the replacement of B at O site: Nb@Sr/B@O). The charge-compensated donor-acceptor pair codoping creates the new occupied states within the band gap, which yields the absorption edge extend to visible light. And the calculated defect formation energy implies that the codoped systems are energetically favorable under the O-rich condition. Moreover, the band-edge alignment confirmed that the Nb@Ti/N@O system is desirable for the spontaneous water splitting under visible light and the Nb@Sr/B@O system can split water into hydrogen in presence of sacrificial agent.