title: Hydrogen Impurity Defects in Rutile TiO2.
abstract: Hydrogen-related defects play crucial roles in determining physical properties of their host oxides. In this work, we report our systematic experimental and theoretical (based on density functional theory) studies of the defect states formed in hydrogenated-rutile TiO2 in gaseous H2 and atomic H. In gas-hydrogenated TiO2, the incorporated hydrogen tends to occupy the oxygen vacancy site and negatively charged. The incorporated hydrogen takes the interstitial position in atom-hydrogenated TiO2, forming a weak O-H bond with the closest oxygen ion, and becomes positive. Both states of hydrogen affect the electronic structure of TiO2 mainly through changes of Ti 3d and O 2p states instead of the direct contributions of hydrogen. The resulted electronic structures of the hydrogenated TiO2 are manifested in modifications of the electrical and optical properties that will be useful for the design of new materials capable for green energy economy.
authors.affiliation: Institute of Advanced Materials and Technology, Beijing Key Lab for Corrosion, Erosion and Surface Technology, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Li-Bin
authors.initials: LB
authors.lastname: Mo
authors.affiliation: Department of Applied Physics, Hong Kong Polytechnic University, Hong Kong, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Wang
authors.affiliation: Institute of Advanced Materials and Technology, Beijing Key Lab for Corrosion, Erosion and Surface Technology, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Yang
authors.initials: Y
authors.lastname: Bai
authors.affiliation: Institute of Advanced Materials and Technology, Beijing Key Lab for Corrosion, Erosion and Surface Technology, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Qing-Yun
authors.initials: QY
authors.lastname: Xiang
authors.affiliation: Institute of Advanced Materials and Technology, Beijing Key Lab for Corrosion, Erosion and Surface Technology, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Qun
authors.initials: Q
authors.lastname: Li
authors.affiliation: Department of Chemistry, Tsinghua University, Beijing 100084, China.
authors.forename: Wen-Qing
authors.initials: WQ
authors.lastname: Yao
authors.affiliation: Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Jia-Ou
authors.initials: JO
authors.lastname: Wang
authors.affiliation: Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Kurash
authors.initials: K
authors.lastname: Ibrahim
authors.affiliation: Institute of High Energy Physics, Chinese Academy of Sciences, Beijing 100049, China.
authors.forename: Huan-Hua
authors.initials: HH
authors.lastname: Wang
authors.affiliation: Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China.
authors.forename: Cai-Hua
authors.initials: CH
authors.lastname: Wan
authors.affiliation: Institute of Advanced Materials and Technology, Beijing Key Lab for Corrosion, Erosion and Surface Technology, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Jiang-Li
authors.initials: JL
authors.lastname: Cao