Electronic and structural properties of highly aluminum ion doped TiO(2) nanoparticles: a combined experimental and theoretical study.
Electronic and structural properties of highly aluminum ion doped TiO(2) nanoparticles: a combined experimental and theoretical study.
复制标题
DOI：
10.1002/cphc.201402071
复制
发表时间：
2014-08
期刊：
影响因子：
--
通讯作者：
Desireé M De Los Santos;T. Aguilar;A. Sánchez-Coronilla;J. Navas;N. Cruz Hernández;R. Alcántara;C. Fernández-Lorenzo;J. Martín-Calleja
中科院分区：
文献类型：
--
作者：
Desireé M De Los Santos;T. Aguilar;A. Sánchez-Coronilla;J. Navas;N. Cruz Hernández;R. Alcántara;C. Fernández-Lorenzo;J. Martín-Calleja
本研究提出了实验和理论研究的高度内部铝掺杂的二氧化钛纳米粒子。使用两种合成方法并进行详细表征。不同方法合成的纳米粒子在掺杂和结晶度上存在差异，但具有共同的特征。锐钛矿到金红石的转变发生在较高的温度与Al掺杂。X射线光电子能谱显示了氧空位的产生，这是一个有趣的功能，在超导体。反过来，带隙能量和价带没有明显的变化。周期性的密度泛函计算进行模拟实验掺杂的结构，形成的氧空位，和带隙。态密度的计算证实了实验的带隙能量。理论结果证实了Ti（4+）和Al（3+）的存在。电荷密度研究和电子局域化函数分析表明，Al的引入增强了空位周围的Ti-O键.
This study presents the experimental and theoretical study of highly internally Al-doped TiO2 nanoparticles. Two synthesis methods were used and detailed characterization was performed. There were differences in the doping and the crystallinity, but the nanoparticles synthesized with the different methods share common features. Anatase to rutile transformation occurred at higher temperatures with Al doping. X-ray photoelectron spectroscopy showed the generation of oxygen vacancies, which is an interesting feature in photocatalysis. In turn, the band-gap energy and the valence band did not change appreciably. Periodic density functional calculations were performed to model the experimentally doped structures, the formation of the oxygen vacancies, and the band gap. Calculation of the density of states confirmed the experimental band-gap energies. The theoretical results confirmed the presence of Ti(4+) and Al(3+) . The charge density study and electron localization function analysis indicated that the inclusion of Al in the anatase structure resulted in a strengthening of the TiO bonds around the vacancy.