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TiO_2在3 d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.
With first-principles plane-wave ultrasoft pseudopotential method based on density functional theory （DFT）, we studied acceptor level characteristics 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.
作者
陈小雨
冯庆
周晴
CHEN Xiaoyu FENG Qing ZHOU Qing(College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing 401331, China Chongqing Key Lab. on Optoelectronic Functional Materials, Chongqing 401331, China)
出处
《计算物理》
CSCD
北大核心
2017年第1期99-108,共10页
Chinese Journal of Computational Physics
基金
国家自然科学基金(61274128)
重庆市自然科学基金(CSTC2013JCYJA0731
CSTC2012JJA50024)
重庆市研究生科研创新项目(CYS15156)资助
关键词
密度泛函理论
第一性原理
受主能级
光学性质
density functional theory
first-principles
acceptor level
optical properties
