W-Cu共掺杂ZnO电子结构和光学性质

采用了基于密度泛函理论(DFT)的第一性原理平面波超软赝势方法,计算了本征ZnO, W单掺杂ZnO, Cu单掺杂ZnO,以及W-Cu共掺杂ZnO电子结构和光学性质.计算结果表明:W掺杂属于n型掺杂, Cu掺杂属于p型掺杂,单掺杂均可以提高ZnO的载流子浓度,从而改善ZnO的导电性. W-Cu共掺杂时ZnO进入简并状态,呈现金属性质.三种掺杂ZnO的吸收光谱均发生红移,其中W-Cu共掺杂时, ZnO对太阳光谱的吸收效果最好.

Electronic structures and optical properties of ZnO codoped with W-Cu

The electronic structures and optical properties of intrinisic, W, Cu doped and W-Cu codoped ZnO compounds are calculated using first-principles plane-wave ultrasoft pseudopotential method based on the density functional theory. The results show that the W doped ZnO is n type doping, and Cu doped ZnO is p type doping. The conductivity of ZnO can be improved by doping W and Cu with increasement of carrier concentration. W-Cu codoping leads to degeneration and makes ZnO metallic. The absorption spectra of three kinds of doped zno all have redshift, Moreover W-Cu codoping has the best absorption effect on the solar spectrum.