Recent suggestions that hydrogen incorporation at the Ga(1) vacancy in β-Ga2O3 may have an impact on its electronic properties have led us to extend our earlier work on these defects. While our previous work provides strong evidence for one, two, and perhaps three or four H trapped into the shifted vacancy configurations introduced by Varley and Kyrtsos, the apparent experimental absence of several H trapped in the unshifted configuration is puzzling. While a structure of two hydrogen atoms trapped in the unshifted configuration is not favored energetically, structures of three or four hydrogens in the unshifted configuration are favored. We suggest that these structures are absent because there are no available pathways for the system to reach them by sequentially trapped H and, therefore, that three- or four-hydrogen defects will occur only in the shifted vacancy configurations.

中文翻译：

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在 β-Ga2O3 中的 Ga(1) 空位处捕获多个 H 原子

最近关于 β-Ga2O3 中 Ga(1) 空位的氢掺入可能对其电子特性产生影响的建议使我们扩展了我们早期对这些缺陷的研究。虽然我们之前的工作为一个、两个甚至三个或四个 H 被困在 Varley 和 Kyrtsos 引入的移位空位配置中提供了强有力的证据，但几个 H 被困在未移位配置中的明显实验缺失令人费解。虽然捕获在未移位构型中的两个氢原子的结构在能量上是不利的，但在未移位的构型中具有三个或四个氢原子的结构是有利的。我们建议不存在这些结构，因为系统没有可用的途径通过顺序捕获的 H 到达它们，因此，