Mn-N共掺p型ZnO的第一性原理计算

基于密度泛函理论的第一性原理平面波超软赝势法对ZnO(Mn,N)体系的晶格结构、形成能、态密度以及电荷密度进行了计算和理论研究.研究结果表明,Mn和N共掺杂ZnO体系具有更低的杂质形成能和更高的化学稳定性,更加适合p型掺杂.Mn和N以1:2的比例掺杂时,体系的形成能降低,体系更稳定;同时,体系中形成双受主能级缺陷,使得杂质固溶度增大,体系中载流子数增多,p型化特征更明显.此外,研究发现相比于N单掺杂ZnO体系,Mn和N原子共掺杂ZnO体系有更多的杂质态密度穿越费米能级,在导带与价带之间形成更宽的受主N 2p的杂质态,同时空穴有效质量变小.与Mn-N共掺杂体系相比,Mn-2N共掺杂体系的受主杂质在费米能级附近的态密度更加弥散,非局域化特征明显.因此,Mn-N共掺杂有望成为p型掺杂的更有效的手段.

First-prinicples study of Mn-N co-dop ed p-typ e ZnO

Based on first-principles plane-wave ultrasoft pseudopotential density functional theory method,the lattice structure, formation energy, density of states and charge density of the ZnO:(Mn,N) system are calculated and studied theoretically. Results show that Mn and N co-doped ZnO system is more suitable for doping into a p-type system, for it has a lower impurity formation energy and higher chemical stability; Mn and N in a proportion of 1:2 doping system can effectively reduce the formation energy of the system and so it is more stable; when the system forms a double acceptor level defects, the p-type characteristic of the system is more obvious, for the solubility of impurities and the number of carriers in the system are increased. In addition, it is found that more impurities can go through the Fermi level density of states in the Mn-N co-doped system, while the 2p state density of N is widened and effective mass of holes is smaller and more delocalized.Moreover,compared with the Mn-N-doped system, the density of states of Mn-2N co-doped system is more dispersed near the Fermi level, and the non-localized characteristics are distinctive, thus it is expected to be a more effective means of p-type doping.
Keywords： first-principles ZnO p-type doping density of states