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中国物理学会期刊

p型K:ZnO导电机理的第一性原理研究

CSTR: 32037.14.aps.57.7151

First principles investigation on conductivity mechanism of p-type K:ZnO

CSTR: 32037.14.aps.57.7151
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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

     

    The electronic structures of potassium doped ZnO have been calculated by first principles plane wave-function psuedopotential approach based on density-functional theory and local density approximation. Properties of some defects were studied in order to explicate the conductivity mechanism of p-K:ZnO, including hydrogen interstitial (Hi), oxygen vacancy (VO), zinc interstitial (Zni) and zinc vacancy (VZn). The calculated results revealed that: (1) K-doping introduced a shallow acceptor,besides increasing the system total energy simultaneously. (2) K-H:ZnO decreased the system energy and increased the system stability. (3) Although the formation of VO was more difficult than that of Zni, both of them were electronegative centers and played a role in compensating for the acceptors. (4) VZn produceda shallow acceptor approximately 0.5 eV above the maximum valence band, which was beneficial for p-type conductivity. Finally, it was proposed that the realization of p-type conductivity in K:ZnO may be due to the formation of a KZn-O-Hi-O-VZn complex.

     

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