A density functional study is presented of the interstitial Zn$_i$, Ge$_i$, and N$_i$ in ZnGeN$_2$. Corrections to the band gap are included by means of the LDA+U method.
The Zn and Ge interstitials are both found to strongly prefer the larger octahedral site compared to the two types of tetrahedral sites.
The Zn interstitial is found to be a shallow double donor but has higher energy than previously studied antisite defects. It has a resonance in the conduction band which is Zn-$s$ like.
The Ge interstitial is an even higher energy of formation defect and also behaves as a shallow double donor but has also a deep level in the gap, corresponding to a Ge-$s$ orbital character while the Ge-$p$ forms a resonance in the conduction band.
The nitrogen interstitial forms a split-interstitial configuration, as also occurs in GaN. Its electronic levels can be related to that of a N$_2$ molecule. The defect levels in the gap correspond to the $π_g$-like lowest unoccupied molecular orbital (LUMO) of the molecule, which here becomes filled with 3 electrons in the defect's neutral charge state. They are found to prefer a high-spin configuration in the $q=+1$ state.
The corresponding transition levels are obtained and show that this is an amphoteric trap level occurring in $+2$, $+1$, 0 and $-1$ charge states. The two possible sites for this split interstitial, on top of Zn or on top of Ge differ slightly in N$_2$ bond-length. While the N$_i$ defects have the lowest formation energy among the interstitials, it is still higher than that of the antisites.
Hence they are not expected to occur in sufficient concentration to affect the intrinsic Fermi level position. In particular, they do not contribute to the unintentional n-type background doping.
Energetics and electronic structure of native point defects in $α$-Ga2O3
我们报告的第一性原理计算，澄清的形成能量和电荷跃迁水平的原生点缺陷（Ga和O空位，晶体，和Ga空位-O空位对）在双晶结构的$α$ -Ga 2 O 3。无论是在富Ga还是富O生长条件下，当费米能级分别接近导带和价带边缘时，负电荷的Ga空位和正电荷的Ga间隙分别占主导地位。这些缺陷将分别补偿载流子电子和空穴。富Ga条件相对抑制Ga空位的形成，因此适合于$α$ -Ga 2 O 3的非本征n型掺杂。
The origin of negative charging in amorphous Al$_2$O$_3$ films: The role of native defects
通过各种沉积技术生长的无定形氧化铝Al $_2$ O $_3$（a-Al $_2$ O $_3$）层含有显著密度的负电荷。尽管有一些实验和理论研究，这些电荷的起源仍然不清楚。我们报告了广泛的密度泛函理论（DFT）计算结果的原生缺陷- O和Al空位和晶体，以及H间隙中心-在两个结晶$α$ -Al $_2$ O $_3$和α-Al $_2$ O $_3$在不同的电荷状态。结果表明，a-Al $_2$ O $_3$薄膜的充电过程和负电荷陷阱的能量分布都与薄膜的电荷分布有关[M. B. Zahid等人，IEEE Trans. Electron Devices 57，2907（2010）]可以理解为假设所制备的样品中带负电荷的O $_{\textrm{i}}$和V $_{\textrm{Al}}$缺陷几乎被带正电荷的H $_{\textrm{i}}$、V $_{\textrm{O}}$和Al $_{\textrm{i}}$缺陷补偿。电子注入后，带隙中Al $_{\textrm{i}}$、V $_{\textrm{O}}$或H $_{\textrm{i}}$的状态被电子占据，样品带负电。从这些态到氧化物导带的光学激发能与穷举光电子减布居谱（EPDS）测量结果一致[M. B. Zahid等人，IEEE Trans. Electron Devices 57，2907（2010）]。对a-Al $_…
The role of native defects in the transport of charge and mass and the decomposition of Li$_{4}$BN$_{3}$H$_{10}$
Li $_{4}$ BN $_{3}$ H $_{10}$分别由于其高氢含量和高锂离子电导率而对于氢储存和锂离子电池固体电解质具有极大的兴趣。然而，由于在分解过程中氨（NH $_{3}$）的不可逆性和共生，这种复合氢化物的实际储氢应用受到限制。我们报告的第一性原理密度泛函理论研究的本地点缺陷和缺陷复合物在Li $_{4}$ BN $_{3}$ H $_{10}$，并提出了一个原子机制的材料的分解，涉及质量输运介导的本地缺陷。鉴于这种特定的机制，我们认为，NH $_{3}$的释放与材料内部带负电荷的氢空位的形成和迁移有关，并且可以通过掺入合适的电活性杂质来操纵。我们还发现Li $_{4}$ BN $_{3}$ H $_{10}$容易在Li亚晶格上产生Frenkel无序;锂空位和杂质是高度可移动的，在质量传输和离子传导中起着重要作用。
采用第一性原理LDA/LDA $+U$方法研究了Li掺杂SnO $_{2}$的磁性和电子结构.我们发现，锂诱导磁性的SnO $_{2}$时，掺杂在Sn网站，但成为非磁性时，掺杂在O和间隙网站。计算的形成能表明，锂更喜欢的Sn网站相比，O网站，与以前的实验工作。研究了Li与本征缺陷（Sn V $_\mathrm{Sn}$和O V $_\mathrm{O}$空位）的相互作用，发现Li不仅具有自旋极化作用，而且具有空位稳定作用，即Li显著降低了本征缺陷的缺陷形成能，有助于磁氧空位的稳定.电子态密度表明，这些系统，费米能级接触导（价）带，是非磁性（磁性）。癌症。电子态密度表明，费米能级接触导（价）带的那些系统是非磁性的（磁性的）。
The electrical conductivity of cubic (In$_{1-x}$Ga$_x$)$_2$O$_3$ films ($x\le0.18$): Native point defects, Sn-doping, and the surface electron accumulation layer
本文研究 Ga 合金化对 In$_2$O$_3$-Ga$_2$O$_3$ 薄膜电导的影响，发现本征缺陷使电子密度意外增加且表面电子积累层保持存在，并展示了一种带隙更宽的 Sn 掺杂单晶透明导电氧化物。
