原子与分子物理学报Issue(6)：1055-1058,4.DOI:10.3969/j.issn.1000-0364.2015.12.024
第一性原理计算N掺杂对InNbO4电子结构的影响
N doping influences on electronic structure of InNbO4 from first-principles calculations
摘要
Abstract
Indium niobate (InNbO4), as a wide band gap (3. 83 eV) photocatalyst, could split the water and decompose the organic compounds under UV light irradiation. Recently, nitrogen doping InNbO4 was prepared and exhibited the photocatalytic activity of hydrogen generation upon visible light irradiation. In order to explain this phenomenon, the geometry structure, density of states and optical properties of N doped InNbO4 were inves-tigated by first-principles method based on the density function theory. The calculated band structures indicated that some N 2p states were located above the valance band, which led to the reduction of the electron transition energy. The absorption spectra showed that the N-doped InNbO4 shifted its absorption edge from UV region to visible light region.关键词
第一性原理/InNbO4/N掺杂/电子结构Key words
First-principles/InNbO4/N doping/Electronic structure分类
化学化工引用本文复制引用
周长平,蓝奔月,史海峰..第一性原理计算N掺杂对InNbO4电子结构的影响[J].原子与分子物理学报,2015,(6):1055-1058,4.基金项目
国家自然科学基金项目(21203077) （21203077）
