Nd高掺杂锐钛矿相TiO2电子结构和吸收光谱的第一原理研究

张振铎; 侯清玉; 李聪; 赵春旺

物理学报

, , ,

张振铎, 侯清玉, 李聪, 赵春旺. 2012: Nd高掺杂锐钛矿相TiO2电子结构和吸收光谱的第一原理研究, 物理学报, 61(11): 419-425.

引用本文:

张振铎, 侯清玉, 李聪, 赵春旺. 2012: Nd高掺杂锐钛矿相TiO2电子结构和吸收光谱的第一原理研究, 物理学报, 61(11): 419-425.

2012: First-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2, Acta Physica Sinica, 61(11): 419-425.

Citation:

2012: First-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2, Acta Physica Sinica, 61(11): 419-425.

Nd高掺杂锐钛矿相TiO2电子结构和吸收光谱的第一原理研究

内蒙古工业大学理学院物理系,呼和浩特,010051

First-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiO2

摘要: 基于密度泛函理论平面波超软赝势方法,采用第一原理研究未掺杂和不同浓度Nd高掺杂锐钛矿相TiO2的电子结构和吸收光谱.计算结果表明,在本文限定的Nd高掺杂浓度范围内,Nd高掺杂浓度越小,锐钛矿相TiO2的禁带宽度越窄,吸收光谱发生红移越显著.计算结果与实验结果变化趋势相一致.
- Nd高掺杂 /
- 锐钛矿相TiO2 /
- 红移 /
- 第一原理
Abstract: According to the plane wave ultra-soft pseudo potential technique of density function theory,we perform the first-principles study of the electronic structure and absorption spectrum of heavily Nd-doped anatase TiC〉2 with different Nd concentrations.along with those of pure anatase TiO2.The calculation results show that,within the concentration range of Nd set by this article,with the doping concentration decreasing,the band gap becomes narrow,and the absorption spectrum is red shifted more considerably.The experimental results are in accordance with the calculation results.