Cu与非金属双受主能级协同作用对TiO2光学特性的影响

计算物理 ›› 2017, Vol. 34 ›› Issue (1): 99-108.

Cu与非金属双受主能级协同作用对TiO₂光学特性的影响

陈小雨^1,2, 冯庆^1,2, 周晴^1,2

1. 重庆师范大学物理与电子工程学院, 重庆 401331;
2. 重庆市光电功能材料重点实验室, 重庆 401331

收稿日期:2015-10-30 修回日期:2016-04-12 出版日期:2017-01-25 发布日期:2017-01-25
通讯作者: 冯庆,E-mail:fengq_126@163.com
基金资助:
国家自然科学基金（61274128）；重庆市自然科学基金（CSTC2013JCYJA0731，CSTC2012JJA50024）和重庆市研究生科研创新项目（CYS15156）资助

Effect of Cu and Non-metal Double Acceptor Impurity Level Cooperative Action on Optical Properties of Anatase TiO₂

CHEN Xiaoyu^1,2, FENG Qing^1,2, ZHOU Qing^1,2

1. College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China;
2. Chongqing Key Lab. on Optoelectronic Functional Materials, Chongqing 401331, China

Received:2015-10-30 Revised:2016-04-12 Online:2017-01-25 Published:2017-01-25

摘要/Abstract

摘要： 采用基于密度泛函理论（DFT）体系下的第一性原理平面波超软赝势方法，研究纯锐钛矿相TiO₂在3d金属杂质Cu与非金属杂质C、N、F单掺及共掺情况下受主能级的协同作用.模拟计算掺杂前后的晶体结构、结合能、缺陷形成能、能带结构、分态密度及光学性质.结果发现：Cu-N共掺杂体系和Cu、N单掺杂体系对可见光的利用比其它体系好.Cu-N共掺体系与Cu、N分别单掺体系相比，有更小的禁带宽度，且浅受主能级上出现了更大的态密度分布.对光学性质的研究发现，Cu-N共掺体系有最高的吸收系数和反射率，因此，该体系对可见光的利用效果最好.其原因是Cu与N元素分别产生受主能级协同作用导致对可见光的响应效果最理想.

关键词: 密度泛函理论, 第一性原理, 受主能级, 光学性质

Abstract: With first-principles plane-wave ultrasoft pseudopotential method based on density functional theory (DFT), we studied acceptor level characreristics of anatase titanium dioxide doped and co-doped with 3d metal impurities Cu and non-metallic impurities C, N and F.It shows that Cu-N co-doping system and Cu, N single-doped system are better for visible light.Cu-N co-doping system, compared with Cu, N single-doped system, has a smaller band gap and greater density distribution on shallow acceptor level.It also shows that Cu-N co-doping system has highest absorption and reflectivity.Therefore, this system is the best for visible light.Cu and N acceptor level cooperative action results in the best visible light effect.

Key words: density functional theory, first-principles, acceptor level, optical properties

中图分类号:

O482.3

陈小雨, 冯庆, 周晴. Cu与非金属双受主能级协同作用对TiO₂光学特性的影响[J]. 计算物理, 2017, 34(1): 99-108.

CHEN Xiaoyu, FENG Qing, ZHOU Qing. Effect of Cu and Non-metal Double Acceptor Impurity Level Cooperative Action on Optical Properties of Anatase TiO₂[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(1): 99-108.

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Cu与非金属双受主能级协同作用对TiO₂光学特性的影响

Effect of Cu and Non-metal Double Acceptor Impurity Level Cooperative Action on Optical Properties of Anatase TiO₂

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