CAJ | 학술논문

研究分析了 Nd 掺杂对 ZnO 体系的电子结构和光学性质的影响；根据密度泛函理论(DFT)，采用第一性原理平面波超软赝势方法，对 Nd 掺杂的 ZnO晶体结构进行几何优化，并计算体系的能带结构、总态密度、分波态密度、光学性质；结果表明，掺杂后体系晶格常数增大，带隙变宽，费米能级进入导带，介电常数、吸收系数发生较大变化；Nd 是一种有效的 ZnO 体系施主掺杂元素；Nd的掺入提高了 ZnO 体系的导电性能，改善了光学性能。
연구분석료 Nd 참잡대 ZnO 체계적전자결구화광학성질적영향；근거밀도범함이론(DFT)，채용제일성원리평면파초연안세방법，대 Nd 참잡적 ZnO정체결구진행궤하우화，병계산체계적능대결구、총태밀도、분파태밀도、광학성질；결과표명，참잡후체계정격상수증대，대극변관，비미능급진입도대，개전상수、흡수계수발생교대변화；Nd 시일충유효적 ZnO 체계시주참잡원소；Nd적참입제고료 ZnO 체계적도전성능，개선료광학성능。
The effect of Nd doping on the electronic structure and optical properties of ZnO was studied.Based on the density functional theory (DFT),the first-principles ultrasoft pseudoptential method was adopted to opti-mize the geometry structure of Nd-doped ZnO and calculate its band structures,density of states (DOS),partial density of states(PDOS).The results showed that the lattice constant of ZnO increased,band gap widened,Fer-mi level entered into the conduction band,dielectric constant and absorption coefficient had great change after Nd-doping.The doping element Nd was an effective donor of ZnO.The addition of Nd contributed to improve electrical conductivity and optical performance of ZnO system.