青岛科技大学  English 
高洪涛
赞  

教师拼音名称:gaohongtao

手机版

访问量:

最后更新时间:..

The Energetic and Electronic Properties of 4d Transition Metals Doped TiO2 from First-Principles

关键字:4d Transition Metals; Doped TiO2; Electronic Properties; Red-Shift

摘要:First-principles density functional theory (DFT) calculations were performed to explore the effect of substitutional 4d transition metals (TM) on the electronic properties of anatase TiO2. The defect formation energies, the band structures and the density of states were calculated to analyze the energetic properties and electronic structures of 4d TM doped TiO2. TM doping is energetically favored in O-rich growth conditions with respect to Ti-rich growth conditions. Further more, the doping is energetically favorable and becomes easy in the order of Cd < Ag < Pd < Rh < Ru < Mo <Y < Nb < Zr. TM doping has impact on the electronic properties of TiO2. There are local impurity states between the valence band (VB) and the conduction band (CB) for Ag, Pd, Rh and Ru doped TiO2, respectively. The localized intermediated states play as "springboard," which makes the electronic transition from VB to CB become easy. However, the impurity states, introduced by TM (Y, Zr, Nb, Mo, or Cd) doping, don't appear between VB and CB, but hybridize with O 2p or Ti 3d states. They pull down the bottom of CB and narrow the energy gap. The reduction values of the energy gap are 0.05, 0.04, 0.06, 0.31 and 0.22 eV, respectively, corresponding to the electron transition energy from the VB to the CB decreasing. In addition, redshift can be observed in the absorption spectra for all TM doped anatase TiO2. The theoretical analysis might provide a probable reference for the experimentally element-doped TiO2 synthesis.

卷号:9

期号:12

是否译文:

崂山校区 - 山东省青岛市松岭路99号   
四方校区 - 山东省青岛市郑州路53号   
中德国际合作区(中德校区) - 山东省青岛市西海岸新区团结路3698号
高密校区 - 山东省高密市杏坛西街1号   
济南校区 - 山东省济南市文化东路80号©2015 青岛科技大学    
管理员邮箱:master@qust.edu.cn