(1. 河北大學(xué) 電子信息工程學(xué)院，保定 071002；
2. 河北大學(xué) 計算材料與器件模擬研究中心，保定 071002)
摘 要: 采用基于密度泛函理論(DFT)的第一性原理平面波超軟贗勢(PWPP)方法，模擬計算未摻雜，Lu、F單摻雜及Lu-F共摻雜ZnO的幾何結(jié)構(gòu)、能帶結(jié)構(gòu)、態(tài)密度分布、光吸收譜和介電常數(shù)等性質(zhì)。結(jié)果表明：摻雜后ZnO的晶格常數(shù)發(fā)生畸變，晶胞體積增大，禁帶寬度不同程度地減小；在光學(xué)性質(zhì)方面，F(xiàn)單摻雜較Lu單摻雜和Lu-F共摻雜時在可見光區(qū)的吸收系數(shù)和反射低，反映前者在可見光范圍具有較高的透射率。
關(guān)鍵字: ZnO；第一性原理；共摻雜；電子結(jié)構(gòu)；光學(xué)性質(zhì)
（1. College of Electronic and Informational Engineering, Hebei University, Baoding 071002, China;
2. Research Center for Computational Materials and Device Simulations, Hebei University, Baoding 071002, China）
Abstract:The geometry and band structures, density of states, light absorption spectra and dielectric constants of pure ZnO, Lu, F single doped, and Lu-F co-doped ZnO were calculated using the plane-wave ultra-oft pseudo-potential (PWPP) method based on density functional theory (DFT). The calculated results indicate that the lattice constants of doped ZnO are distorted and the volumes increase. The band gaps of the doped ZnO are reduced with different degrees. In terms of the optical properties, the absorption coefficient and reflectivity of F-ZnO are smaller than those of Lu-ZnO and (Lu-F)-ZnO, which indicate a higher transmittance of the F doped ZnO in the visible light range.
Key words: ZnO; first principle; codoped; electronic structure; optical property
