Doping of Polymorphs for Altered Optical and Photocatalytic Properties
Figure 4
Band structures and DOS for substitutional doping within a 2×1×1 supercell. (a) Pure rutile TiO2. (An atypical path is shown for more direct comparison to the doped species.) (b) N-doping: the three -bands are occupied by five electrons. (c) C-doping: the -bands are occupied by four electrons. (d) B-doping: two -bands are occupied by three electrons. (e) B-substitutional, F-interstital. Bands of -character nominally arising from the substitutional dopant are identified by the projected density of states, and shown in solid red where they are occupied. Bands shown in blue are nominally due to interstitial F.
