Electronic Structures of Manganese-Doped Rutile TiO2 from First Principles
Electronic Structures of Manganese-Doped Rutile TiO2 from First Principles
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DOI：
10.1021/jp8043797
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发表时间：
2008-10
影响因子：
3.7
通讯作者：
G. Shao
中科院分区：
文献类型：
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作者：
G. Shao
已进行密度泛函理论（DFT）计算，以确定锰掺杂对金红石型二氧化钛能带结构的影响，计算采用了吴和科恩最新改进的交换关联泛函。根据对纯金红石进行的计算，使用吴 - 科恩泛函在能量、晶体学数据和能隙方面提高了准确性。锰对能带结构的影响取决于其在金红石晶格中的占位。钛位的锰取代会引起显著的自旋极化，并有效减小金红石的能隙，且能隙随着锰掺杂水平的提高而不断减小。此外，适量的替代锰掺杂引入了优质的中间能带，这表明在可见光区域利用宽光谱范围的太阳辐照具有前景。另一方面，间隙锰掺杂导致禁带中出现局域态，而没有引起……
DFT (density functional theory) calculations have been carried out to determine the effects of Mn doping to the energy band structures of rutile TiO2, using the latest improved exchange correlation functional of Wu and Cohen. According to calculations performed on pure rutile, the use of the Wu−Cohen functional leads to improved accuracy in terms of energetic and crystallographic data and energy gap. The Mn effect on energy band structure depends on its occupancy sites in the rutile lattice. Mn substitution of the Ti sites induces significant spin polarization and effective reduction of the energy gap of rutile, with the energy gap being continuously reduced with increasing Mn doping level. Also, quality intermediate energy bands are introduced by moderate levels of substitutional Mn doping, indicating the promise to make use of a wide spectral range of solar irradiance in the visible light regime. On the other hand, interstitial Mn doping results in localized state in the forbidden band, without inducing...