Oxygen Dependence of Formation, Electronic State Transition, and Spin Polarization for Anatase TiO2: A Comprehensive Study

IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Advances in Condensed Matter Physics Pub Date : 2022-04-11 DOI:10.1155/2022/4709525
L. Shan, R. Fan, Y. Sun, F. M. Zhang, G. Zhang, G. Qin
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Abstract

The stability, geometry, microstructure, and specie combination together with the electronic states of the anatase TiO2 with oxygen defect content of 0%, 3.125%, 6.25%, and 12.5% have been intensively studied within the framework of the density functional theory method. The results show that the TiO2 with an oxygen defect is not as stable as intrinsic TiO2. The compound formation enthalpy Ef and the oxygen defect formation energy value tend to be larger for a higher defect content, and the oxygen defect gets harder to be formed. The bonds within the TiO6 polyhedron are different and not geometrically symmetrical. The bond strengths show distinct diversity, and the primitive cell of anatase TiO2 show spatial expansion when there are oxygen defects. All bands moved down to the low energy region, and two impurity energy band levels emerged for the anatase TiO2 with oxygen defect. The energy band gap is decreased from 3.085 eV to 1.165 eV, 1.0015 eV, and 0.43 eV. There are generally 7 peaks for the spin density of states function, corresponding to their 5 main bands. For the anatase TiO2 with an oxygen defect content of 12.5%, the spin density of states functions are not horizontal ordinate symmetrical near −1.12 eV and 0.31 eV. They are formed by oxygen defect energy levels, which is the result of the Ti d and O p state electron polarization. Transitions from weak paramagnetic to antiferromagnetic are found for the anatase TiO2 with oxygen defect.
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锐钛矿型TiO2形成、电子态跃迁和自旋极化的氧依赖性研究
在密度泛函理论的框架下,对氧缺陷含量分别为0%、3.125%、6.25%和12.5%的锐钛矿型TiO2的稳定性、几何结构、微观结构、物种组合以及电子态进行了深入研究。结果表明,含氧缺陷的TiO2不像固有TiO2那样稳定。缺陷含量越高,化合物生成焓Ef和氧缺陷生成能值越大,氧缺陷越难形成。TiO6多面体内的键是不同的,不是几何对称的。钛矿型TiO2的结合强度表现出明显的多样性,当存在氧缺陷时,钛矿型TiO2的原始细胞表现出空间扩张。所有能带都向下移动到低能区,氧缺陷的锐钛矿TiO2出现了两个杂质能带。能带隙由3.085 eV减小到1.165 eV、1.0015 eV和0.43 eV。态函数的自旋密度一般有7个峰,对应于它们的5个主能带。对于氧缺陷含量为12.5%的锐钛矿TiO2,在- 1.12 eV和0.31 eV附近,态函数的自旋密度不是横坐标对称的。它们是由氧缺陷能级形成的,这是tid和op态电子极化的结果。含氧缺陷的锐钛矿TiO2由弱顺磁性向反铁磁性转变。
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来源期刊
Advances in Condensed Matter Physics
Advances in Condensed Matter Physics PHYSICS, CONDENSED MATTER-
CiteScore
2.30
自引率
0.00%
发文量
33
审稿时长
6-12 weeks
期刊介绍: Advances in Condensed Matter Physics publishes articles on the experimental and theoretical study of the physics of materials in solid, liquid, amorphous, and exotic states. Papers consider the quantum, classical, and statistical mechanics of materials; their structure, dynamics, and phase transitions; and their magnetic, electronic, thermal, and optical properties. Submission of original research, and focused review articles, is welcomed from researchers from across the entire condensed matter physics community.
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