title: TiO2 Band Restructuring by B and P Dopants.
abstract: An examination of the effect of B- and P-doping and codoping on the electronic structure of anatase TiO2 by performing density functional theory calculations revealed the following: (i) B- or P-doping effects are similar to atomic undercoordination effects on local bond relaxation and core electron entrapment; (ii) the locally entrapped charge adds impurity levels within the band gap that could enhance the utilization of TiO2 to absorb visible light and prolong the carrier lifetime; (iii) the core electron entrapment polarizes nonbonding electrons in the upper edges of the valence and conduction bands, which reduces not only the work function but also the band gap; and (iv) work function reduction enhances the reactivity of the carriers and band gap reduction promotes visible-light absorption. These observations may shed light on effective catalyst design and synthesis.
authors.affiliation: Department of Materials Science and Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun, China.
authors.forename: Lei
authors.initials: L
authors.lastname: Li
authors.affiliation: Department of Materials Science and Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun, China.
authors.forename: Fanling
authors.initials: F
authors.lastname: Meng
authors.affiliation: College of Science, Changchun University, Changchun, China.
authors.forename: Xiaoying
authors.initials: X
authors.lastname: Hu
authors.affiliation: College of Science, Changchun University, Changchun, China.
authors.forename: Liang
authors.initials: L
authors.lastname: Qiao
authors.affiliation: School of Electrical and Electronic Engineering, Nanyang Technological University, Singapore, Singapore.
authors.forename: Chang Q
authors.initials: CQ
authors.lastname: Sun
authors.affiliation: Department of Materials Science and Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun, China.
authors.forename: Hongwei
authors.initials: H
authors.lastname: Tian
authors.affiliation: Department of Materials Science and Key Laboratory of Automobile Materials of MOE and State Key Laboratory of Superhard Materials, Jilin University, Changchun, China.
authors.forename: Weitao
authors.initials: W
authors.lastname: Zheng
mesh_terms: D001895:Boron / Q000737:chemistry*; D010758:Phosphorus / Q000737:chemistry*; D014025:Titanium / Q000737:chemistry*
chemical_list: C009495:titanium dioxide; D010758:Phosphorus; D014025:Titanium; D001895:Boron