论文标题
n $ _2 $，no and o $ _2 $分子在Ligao中$ _2 $在GA和LI站点及其与空缺的关系
N$_2$, NO and O$_2$ molecules in LiGaO$_2$ in both Ga and Li sites and their relation to the vacancies
论文作者
论文摘要
使用首先要使用第一原则计算研究了超速段差距半模型ligao $ _2 $ $ _2 $（$ e_g = 5.6 $ eV），其中n $ _2 $，no和o $ _2 $分子在GA或Li-Vacancies中放置的分子。这些分子掺杂剂被认为是$ p $ - 型掺杂的潜在受体。研究了它们相对于晶格的最佳位置和方向以及它们的过渡水平和形成能量。不幸的是，发现它们具有深厚的受体级过渡状态。我们讨论了过渡水平与单电子水平，它们的自旋状态和缺陷波函数的关系。发现它们与相应的空缺密切相关。
Doping of the ultrawide band gap semicodnctor LiGaO$_2$ ($E_g=5.6$ eV) with N$_2$, NO and O$_2$ molecules placed in either Ga or Li-vacancies is studied using first-principles calculations. These molecular dopants are considered as potential acceptors for $p$-type doping. Their optimal placement and orientation relative to the lattice is studied as well as their transition levels and energy of formation. Unfortunately, they are found to have deep acceptor level transition states. We discuss the relation of the transition levels to the one-electron levels, their spin state and defect wave functions. They are found to be closely related to those of the corresponding vacancies.
