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采用基于密度泛函理论的第一性原理赝势法对B缺陷在ZnO中的存在形式进行了理论分析,对B-N共掺杂ZnO体系的晶格结构、杂质形成能、杂质态密度及电子结构进行了系统的研究.研究表明,B缺陷在掺杂体系中主要以BZn的形式存在,这种结构会引起相应的晶格收缩;研究发现与以往的N掺杂相比,共掺结构具有更低的杂质形成能和更高的化学稳定性,因此更加适合掺杂.此外,共掺能够形成更低的受主能级,因而减小了受主的杂质电离能,提高了受主态密度;研究显示共掺结构下的杂质N原子与体相Zn原子之间的键合能力提高,受主原子得电子的能力增强,因此B-N共掺有望成为一种更为有效的p型掺杂手段.
The first principle pseudo-potential method based on density functional theory (DFT) was used to analyze the existence of B defects in ZnO. The lattice structure, impurity formation energy, impurity density and electronic structure of BN co-doped ZnO system A systematic study has been carried out.The results show that the B defect mainly exists in the form of BZn in the doping system and this structure will cause the corresponding lattice shrinkage.The results show that the co-doping structure has more advantages compared with the conventional N doping Low impurity formation and higher chemical stability, and therefore more suitable for doping.In addition, co-doped to form a lower acceptor level, thus reducing the acceptor impurity ionization energy, increased acceptor density The results show that the bonding ability between the impurity N atoms in the co-doped structure and the Zn atom in the bulk phase increases, and the acceptor atoms have the ability to obtain electrons. Therefore, BN co-doping is expected to become a more effective p-type doping method .