Cu与非金属双受主能级协同作用对TiO2光学特性的影响

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.

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

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.