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Extrinsic point defects in aluminum antimonide

机译：锑化铝的外在点缺陷

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摘要

We investigate thermodynamic and electronic properties of group IV (C, Si, Ge, Sn) and group VI (O, S, Se, Te) impurities as well as P and H in aluminum antimonide (AlSb) using first-principles calculations. To this end, we compute the formation energies of a broad range of possible defect configurations including defect complexes with the most important intrinsic defects. We also obtain relative carrier scattering strengths for these defects to determine their impact on charge carrier mobility. Furthermore, we employ a self-consistent charge equilibration scheme to determine the net charge carrier concentrations for different temperatures and impurity concentrations. Thereby, we are able to study the effect of impurities incorporated during growth and identify optimal processing conditions for achieving compensated material. The key findings are summarized as follows. Among the group IV elements, C, Si, and Ge substitute for Sb and act as shallow acceptors, while Sn can substitute for either Sb or Al and displays amphoteric character. Among the group VI elements, S, Se, and Te substitute for Sb and act as deep donors. In contrast, O is most likely to be incorporated as an interstitial and predominantly acts as an acceptor. As a group V element, P substitutes for Sb and is electrically inactive. C and O are the most detrimental impurities to carrier transport, while Sn, Se, and Te have a modest to low impact. Therefore, Te can be used to compensate C and O impurities, which are unintentionally incorporated during the growth process, with minimal effect on the carrier mobilities.
机译：我们使用第一性原理计算研究了IV组（C，Si，Ge，Sn）和VI组（O，S，Se，Te）杂质以及锑化铝（AlSb）中的P和H的热力学和电子性质。为此，我们计算了各种可能的缺陷构型的形成能，其中包括具有最重要的固有缺陷的缺陷配合物。我们还获得了这些缺陷的相对载流子散射强度，以确定它们对电荷载流子迁移率的影响。此外，我们采用自洽电荷平衡方案来确定不同温度和杂质浓度下的净载流子浓度。因此，我们能够研究生长过程中掺入的杂质的影响，并确定获得补偿材料的最佳工艺条件。主要发现概括如下。在第四族元素中，C，Si和Ge替代Sb并充当浅受体，而Sn可以替代Sb或Al并显示两性。在VI族元素中，S，Se和Te替代了Sb并充当了深施主。相比之下，O最有可能以间隙形式被引入，并主要充当受体。作为第V组元素，P替代Sb且在电学上无效。 C和O是对载流子运输最有害的杂质，而Sn，Se和Te的影响中等至低。因此，Te可用于补偿C和O杂质，这些杂质在生长过程中无意掺入，对载体迁移率的影响最小。

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