Electronic Structure of CuN Co-Doped Anatase TiO2at the Surfaces of (001) and (101)Afirst-Principle

来源 :第十八届全国原子与分子物理学术会议 | 被引量 : 0次 | 上传用户:xyy2017
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Electronic structures of 3d transition element Cu doped TiO2 and Cu/N co-doped TiO2 at the surfaces of (001) and (101) are studied by using the first-principle method based on density functional theory.The formation energies,band structure and electronic density of states are investigated and the most stable structure is obtained theoretically.
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