Electronic Properties of Rutile TiO2 with Nonmetal Dopants from First Principles
Electronic Properties of Rutile TiO2 with Nonmetal Dopants from First Principles
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根据第一原理研究含非金属掺杂剂的金红石 TiO2 的电子特性
DOI：
10.1021/jp1106586
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发表时间：
2011-04-28
影响因子：
3.7
通讯作者：
Shao, Guosheng
中科院分区：
文献类型：
--
作者：
Han, Xiaoping;Shao, Guosheng
采用第一性原理密度泛函理论研究了非金属掺杂金红石型TiO 2的电子性质。四种类型的掺杂被认为是：N掺杂（取代N为O），C掺杂（取代C为O），N + H共掺杂（取代N和间隙H），和C + H共掺杂（取代C和间隙H）。结果表明，N（C）掺杂导致了N（C）2 p轨道的中间带，这些中间带与价带没有重叠，从而使带隙变窄。这些带具有明显的曲率，并且它们作为垫脚石，预期有助于将价电子传递到导带，从而导致光学吸收边的红移。C + H共掺杂的TiO 2也产生了类似的中间带，和N + H共掺杂诱导显着的带隙减少，而不诱导任何带/状态内的禁带。在C或N掺杂剂旁边的间隙H的存在有助于消除…
The electronic properties of rutile TiO2 with nonmetal dopants are investigated using the first-principles density functional theory. Four types of doping are considered: N doping (substituting N for O), C doping (substituting C for O), N + H codoping (substitutional N and interstitial H), and C + H codoping (substitutional C and interstitial H). The results show that N(C) doping of TiO2 leads to intermediate bands owing to N(C) 2p orbitals and there is no overlapping of these intermediate bands with the valence band to narrow the band gap. These bands are of evident curvatures, and they, acting as stepping stones, are expected to help to relay valence electrons to the conduction band and thus result in a red shift in the optical absorption edges. C + H codoping to TiO2 also gives rise to similar intermediate bands, and N + H codoping induces significant band-gap reduction without inducing any bands/states within the forbidden gap. The presence of interstitial H next to a C or N dopant helps to eliminate ...