Theoretical investigation of edge dislocations in AlN
Theoretical investigation of edge dislocations in AlN
复制标题
AlN 刃型位错的理论研究
DOI：
--
复制
发表时间：
1998
期刊：
影响因子：
--
通讯作者：
J. Furthmüller
中科院分区：
文献类型：
--
作者：
A. F. Wright;J. Furthmüller
通过密度泛函理论计算研究了 AlN 中中性和带电边缘位错的结构和形成能。考虑具有全核和开放核的化学计量结构以及沿着位错核具有铝或氮空位的非化学计量结构。发现形成能强烈依赖于费米能级（由于带隙中存在缺陷能级）以及非化学计量结构情况下的生长条件。预计沿着位错核具有铝空位的结构在富氮条件下生长的n型材料中最稳定，而氮空位结构在富铝条件下生长的p型材料中最稳定。还给出了能隙中缺陷能级的估计。
The structures and formation energies of neutral and charged edge dislocations in AlN are investigated via density-functional-theory calculations. Stoichiometric structures having full and open cores are considered as well as nonstoichiometric structures having aluminum or nitrogen vacancies along the dislocation core. Formation energies are found to depend strongly on the Fermi level, due to the presence of defect levels in the band gap, and on growth conditions for the case of the nonstoichiometric structures. A structure having aluminum vacancies along the dislocation core is predicted to be most stable in n-type material grown under nitrogen-rich conditions, whereas a nitrogen-vacancy structure is most stable in p-type material grown under aluminum-rich conditions. Estimates are also given for defect energy levels in the gap.