掺杂剂
密度泛函理论
过渡金属
带隙
氧化态
国家(计算机科学)
材料科学
金属
化学物理
凝聚态物理
分子物理学
兴奋剂
光电子学
化学
计算化学
物理
催化作用
冶金
计算机科学
生物化学
算法
作者
Calvin Ku,Patrick H.‐L. Sit
标识
DOI:10.1088/1361-648x/ac0cb8
摘要
We report the use of oxidation-state constrained density functional theory (OS-CDFT) to calculate the optical band gaps of transition metal oxides and dopant state energies of different doped anatase. OS-CDFT was used to control electron transfer from the valence band maximum of the transition metal system to the conduction band minimum or to the dopant state in order to calculate the band gap or the dopant state energies respectively. The calculation of the dopant state energies also allows identification of the transition responsible for the reduced band gap of the doped system in ambiguous cases. We applied this approach to the band gap calculation in TiO2anatase and rutile, vanadium pentoxide (V2O5), chromium(III) oxide (Cr2O3), manganese(IV) oxide (MnO2), ferric oxide (Fe2O3), ferrous oxide (FeO) and cobalt(II) oxide (CoO). The dopant state energies calculations were carried out in the V-, Cr-, Mn-, and Fe-doped anatase.
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