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Ab initio study of lithium and sodium in diamond

机译：从头开始研究钻石中锂和钠的含量

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Interstitial lithium and sodium have been suggested as alternatives to phosphorus to achieve shallow n-type doping of diamond. Experimental results have, however, been contradictory. We report ab initio density functional theory modeling of lithium and sodium in diamond and show that although interstitial Li and Na are likely to behave as shallow donors, interstitial Li will readily diffuse with a low activation energy and that it is energetically favorable for both species to be trapped at existing vacancies in diamond. The resulting substitutional centers are themselves not only passivated but also induce deep levels in the band gap of diamond, compensating the remaining donors. This explains the high resistivity observed in lithium and sodium doped diamond. This demonstrates that samples should not be exposed to elevated temperatures in order to prevent Li diffusion, while concentrations of vacancies and other defects should be minimized to restrict the formation of compensating substitutional Li acceptors, if n-type doping of diamond is to be achieved with Li. For sodium, we show that it is energetically favorable for Na to be incorporated in diamond as a substitutional acceptor rather than as an interstitial donor. This is consistent with experimental observations of Na diffusing as a negative ion under electric bias in diamond. It is therefore unlikely that diamond will be successfully n-type doped with Na.
机译：已经提出间隙性锂和钠可以替代磷，以实现金刚石的浅n型掺杂。然而，实验结果是矛盾的。我们报告了钻石中锂和钠的从头算密度泛函理论模型，结果表明，尽管间隙Li和Na可能表现为较浅的供体，但间隙Li仍很容易以低活化能扩散，并且在能量上都有利于两个物种被困在钻石的现有空缺中。产生的取代中心本身不仅被钝化，而且在金刚石的带隙中引起很深的水平，从而补偿了剩余的供体。这解释了在掺锂和钠的金刚石中观察到的高电阻率。这表明样品不应暴露于高温下以防止Li扩散，而如果要实现金刚石的n型掺杂，则应将空位和其他缺陷的浓度降至最低，以限制补偿性Li取代受体的形成。李。对于钠，我们表明在能量上有利于将Na作为替代受体而不是作为间隙供体掺入钻石中。这与在电偏压下金刚石中Na扩散为负离子的实验观察结果一致。因此，钻石不太可能成功地被n型掺杂Na。

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