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采用基于密度泛函理论(DFT)框架下的第一性原理平面波超软赝势方法,在同等环境条件下,建立了不同大小的ZnO模型,在ZnO中对不同浓度的氮和铝原子进行了高掺杂,并对低温条件下高掺杂氮和铝原子的ZnO半导体进行了态密度计算,然后分别对进入价带的相对空穴数和空穴散射迁移率进行了计算,最后对电导率进行了类比,发现适量低浓度的高掺杂氮和铝原子会使ZnO半导体的导电性能增强.即在低温高掺杂氮和铝原子的条件下,ZnO半导体的电导率不仅与掺杂氮和铝原子浓度有关,而且和进入价带的相对空穴数有关.和空穴散射的迁移率有关的结果,与实验结果对比分析,计算和实验结果相一致.
Using the first-principle plane-wave ultra-soft pseudopotential method based on the density functional theory (DFT) framework, ZnO samples of different sizes were established under the same environmental conditions. Different concentrations of nitrogen and aluminum atoms were carried out in ZnO High doping, and calculated the density of states of ZnO semiconductor doped with nitrogen and aluminum atoms at low temperature, then calculated the relative hole number and hole scattering mobility into the valence band, respectively. Finally, the conductivity The results show that the conductivity of ZnO semiconductor is not only different from that of doped nitrogen and aluminum atoms, The concentration of aluminum atoms is related to the number of relative voids entering the valence band, and the results related to the mobility of hole scattering are in agreement with the experimental results and calculated with experimental results.