在LiGaO中的$_2$、NO和$_2$分子及其与空位的关系
N$_2$, NO and O$_2$ molecules in LiGaO$_2$ in both Ga and Li sites and their relation to the vacancies
摘要：
用第一性原理计算研究了N $_2$、NO和O $_2$分子掺杂超宽带隙半导体LiGaO $_2$（$E_g=5.6$ eV）的Ga或Li空位.这些分子掺杂剂被认为是$p$型掺杂的潜在受体。它们的最佳位置和方向相对于晶格的研究，以及它们的过渡水平和能量的形成。不幸的是，它们被发现具有深受主能级过渡态。讨论了跃迁能级与单电子能级、自旋态和缺陷波函数的关系。发现它们与相应的空缺密切相关。
英文摘要：
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.
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