论文标题
氮掺杂对钛二氧化钛的结构和电子特性的影响，Ti 2 O 3：Ab-Initio研究
The Impact of Nitrogen Doping on Structural and Electronic Properties of Titanium Sesquioxide, Ti 2 O 3 : An ab-initio Study
论文作者
论文摘要
基于钛的氧化物丰富，化学稳定，无毒且用途广泛的材料，其应用范围从光伏到催化。对于二氧化钛（TiO2）的金红石和解剖阶段，带隙范围为3.0-3.2 eV，它们太大而无法在可见范围（400 nm-nm-700 nm）吸收，导致照片催化效率不佳。将氮掺杂到TiO2中已经能够缩小其带隙，从而在可见光区域形成吸收尾部。但是，TiO2具有可以掺杂的限制，提示对缺氧的Ti203进行了研究。使用量子意式浓缩软件包中实现的最先进的密度函数理论（DFT），我们报告了Corundum-type ti2n20的结构和电子特性（示例tinn2O2N-3具有n = 2的tinn2O2N-3化合物）。最稳定的氧硝酸盐样品（TI2N2O-P1）的带隙为2.2 eV，显然在电磁光谱的可见光部分的中间附近，没有间隙状态，表明它们是与Tio2，Tio2：tio2：n n和Tiio2：N和Tiio2：n n和Tii n和Tii2o3相比，它们是更有效的可见光驱动材料。
Titanium-based oxides are abundant, chemically stable, non-toxic, and highly versatile materials, with applications ranging from photovoltaics to catalysis. For rutile and anatase phases of Titanium dioxide (TiO2), the bandgap ranges from 3.0-3.2 eV, which are too large to absorb in the visible range (400 nm - 700 nm), resulting in poor photo-catalytic efficiency. Nitrogen doping into TiO2 has been able to narrow its bandgap, forming an absorption tail in the visible-light region. However, TiO2 has limits to which it can be doped, suggesting investigations of the oxygen-deficient Ti203. Using the state-of-the-art Density Functional Theory (DFT) as implemented in the Quantum ESPRESSO package, we report on the structural and electronic properties of corundum-type Ti2N20 (an example TinN2O2n-3 compound with n=2). The most stable sample of the oxynitride (Ti2N2O-P1), has a bandgap of 2.2 eV, which is clearly near the middle of the visible light part of the electromagnetic spectrum, and has no in-gap states, suggesting that they are more efficient visible-light-driven materials for photocatalytic applications compared to TiO2, TiO2: N and Ti2O3.
