CAJ | 학술논문

采用基于密度泛函理论(DFT)的第一性原理方法,在广义梯度近似(GGA)框架下,研究了纯净闪锌矿 ZnS-B3和 Na 掺杂 ZnS 后的晶体结构、电子结构和光学性质.详细分析了不同 Na 掺杂浓度对 ZnS的晶格常数、电子态密度和能带结构的影响,讨论了费米能级附近的电子组态对 ZnS 光学性质的影响.结果表明,掺杂 Na 对 ZnS 光学性能有极大的影响,当Na 离子掺杂浓度为6．25％(原子分数)时,表现出较好的综合光学性质；当掺杂浓度为12．5％(原子分数)时,体系有效负电荷离子浓度增加,S3p 态穿过费米能面,引起 S3p 态电子产生跃迁,在低能量红外区域产生新介电峰,引起光吸收,降低了 ZnS 材料的透红外性能.理论预测结果与文献报道的实验结果相吻合.
채용기우밀도범함이론(DFT)적제일성원리방법,재엄의제도근사(GGA)광가하,연구료순정섬자광 ZnS-B3화 Na 참잡 ZnS 후적정체결구、전자결구화광학성질.상세분석료불동 Na 참잡농도대 ZnS적정격상수、전자태밀도화능대결구적영향,토론료비미능급부근적전자조태대 ZnS 광학성질적영향.결과표명,참잡 Na 대 ZnS 광학성능유겁대적영향,당Na 리자참잡농도위6．25％(원자분수)시,표현출교호적종합광학성질；당참잡농도위12．5％(원자분수)시,체계유효부전하리자농도증가,S3p 태천과비미능면,인기 S3p 태전자산생약천,재저능량홍외구역산생신개전봉,인기광흡수,강저료 ZnS 재료적투홍외성능.이론예측결과여문헌보도적실험결과상문합.
The crystal structures,electronic structures and optical properties of Na doping zincblende (ZnS-B3) system (Zn(1 -x )Nax S (x =0,0.0625,0.125))were calculated by using first-principles calculation based on the density functional theory (DFT)within the framework of generalized gradient approximation (GGA).The equilibrium lattice constant,electronic structure including the density of state and band structure of Zn(1 -x ) Nax S (x =0,0.0625,0.125 )were discussed in detail.The effects of the electron configuration around Fermi level on optical properties of Na doped-ZnS materials were analysized theoretically.The calculated results re-vealed that Na doping played an important role in the optical properties of ZnS-B3.The Na2 S doped-ZnS materi-als showed good comprehensive optical properties when the doping concentration of Na+ ion was at 6.25at%, while the concentration of effective negative charge increases when the doping concentration of Na+ ion was at 12.50at%,and the S3p electron stateed cross the Fermi-level and transited to high energy level.New dielectric peak presented in infrared spectra with low energy level and increased the light absorption coefficient,thus de-creased the transmission coefficient of ZnS materials.Present calculated results agree considerably with the ex-periment results in available literatures.