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本文采用基于第一性原理的密度泛函理论(DFT)平面波超软赝势方法,计算了未掺杂ZnO和K,K-2N掺杂ZnO体系的晶体结构、能带、电子态密度与光学性质.研究表明:K掺杂ZnO体系,带隙变宽,在费米能级附近引入了较浅的受主能级,费米能级进入到价带中.而K-2N共掺杂体系中,带隙变窄,形成了浅受主能级,这个对改善ZnOO的p型掺杂有重要意义.另一方面,掺杂后ZnO的光学性质也发生了一定变化,ZnO吸收谱中出现了新的吸收峰,同时介电函数虚部都出现了新的波峰,静态介电常数ε(0)也都增大了.
In this paper, first-principles density functional theory (DFT) plane wave super soft pseudopotential method was used to calculate the crystal structure, energy band, electronic density of states and optical properties of undoped ZnO and K, K- The results show that the band gap of K-doped ZnO system is broadened, a shallow acceptor level is introduced near the Fermi level, and the Fermi level enters the valence band. However, the K-2N codoped system , The bandgap narrows and forms a shallow acceptor level, which is of great significance for improving the p-type doping of ZnOO.On the other hand, the optical properties of doped ZnO also change a certain extent, and ZnO absorption spectra appear The new absorption peak, while the imaginary part of the dielectric function has a new peak, the static dielectric constant ε (0) also increased.