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基于密度泛函理论,利用局域密度近似的第一性原理平面波赝势方法,对掺K以及含有氢填隙(Hi)、氧空位(VO)、锌填隙(Zni)和锌空位(VZn)的K:ZnO电子结构分别进行了研究.结果表明,1)单独掺K可引入浅受主,但系统总能增高;2)K与H共掺可降低系统总能,提升稳定性;3)VO在K+H:ZnO中的形成比Zni困难得多,二者都是负电中心,起补偿受主作用;4)VZn在价带顶0.5 eV左右形成浅受主,有利于晶体p型导电.最后提出:由于形成了KZn-O-Hi-O-VZn结构,可能导致K:ZnO呈现p型导电.
Based on the density functional theory (DFT) and the first-principle plane-wave pseudopotential method with local density approximation, the effects of K doping and hydrogen vacancy (Hi), oxygen vacancy (VO), zinc interstitial (Zni) ) K: ZnO electronic structures were studied respectively. The results show that: 1) Addition of K alone can introduce shallow acceptors, but the system can always increase; 2) K and H co-doping can reduce the total energy and improve the stability; 3 ) VO is much more difficult to form in K + H: ZnO than Zni, both of which are negative centers and act as compensating acceptors; 4) VZn forms a shallow acceptor at about 0.5 eV at the top of the valence band, Finally, we conclude that K: ZnO may be p-type conductive due to the formation of KZn-O-Hi-O-VZn structure.