Cu与非金属双受主能级协同作用对TiO_2光学特性的影响  

Effect of Cu and Non-metal Double Acceptor Impurity Level Cooperative Action on Optical Properties of Anatase TiO_2

作　　者：陈小雨[1,2] 冯庆[1,2] 周晴[1,2] 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)

机构地区：[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

出　　处：《计算物理》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

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.

关 键 词：密度泛函理论 第一性原理 受主能级 光学性质 

分 类 号：O482.3[理学—固体物理]