CAJ | 학술논문

宽带隙(3．83 eV)半导体光催化材料InNbO4在紫外光作用下具有分解水和降解有机物的性能．最近实验发现了N掺杂InNbO4具有可见光下分解水制氢的活性．为了从理论上解释这一实验现象,本文采用基于密度泛函理论的第一性原理计算了N掺杂对InNbO4的能带结构、态密度和光学性质的影响．分析能带结构可得,N掺杂后在InNbO4的价带(O 2p)上方形成N 2p局域能级,导致电子跃迁所需的能量减小．吸收光谱表明,N掺杂后InNbO4的光吸收边出现了红移,实现了可见光吸收．
관대극(3．83 eV)반도체광최화재료InNbO4재자외광작용하구유분해수화강해유궤물적성능．최근실험발현료N참잡InNbO4구유가견광하분해수제경적활성．위료종이론상해석저일실험현상,본문채용기우밀도범함이론적제일성원리계산료N참잡대InNbO4적능대결구、태밀도화광학성질적영향．분석능대결구가득,N참잡후재InNbO4적개대(O 2p)상방형성N 2p국역능급,도치전자약천소수적능량감소．흡수광보표명,N참잡후InNbO4적광흡수변출현료홍이,실현료가견광흡수．
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.