First-principles calculations were carried out to study the stability and electronic properties of native vacancy defects in the semiconducting ZnIn₂Te₄ (ZIT) and CdIn₂Te₄ (CIT). The Zn/Cd and In vacancies are acceptor defects, while the Te vacancy is donor defect. However, the In and Te vacancies dominate in the n-type and p-type semiconducting environments, respectively. The Te vacancy is not excited, so it could not compensate the majority of free carriers. The In vacancy prefers to be excited, which generates free hole carriers to compensate the majority of electron carriers. The Zn vacancy is rare in a typical semiconducting environment. Furthermore, all the vacancies induce localized defect states which may be trap centers for the free carriers. Accordingly, these native vacancy defects are destructive for the development of solar cells based on ZIT and CIT, so they should be avoided as much as possible during the growth process.

中文翻译：

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ZnIn2Te4和CdIn2Te4空位缺陷的第一性原理研究

进行第一性原理计算以研究半导体ZnIn ₂ Te ₄ (ZIT)和CdIn ₂ Te ₄ (CIT)中天然空位缺陷的稳定性和电子特性。Zn/Cd和In空位是受主缺陷，而Te空位是施主缺陷。然而，In 和 Te 空位在n-类型和p-型半导体环境，分别。Te的空缺并没有被激发，因此它无法补偿大多数自由运营商。In 空位更喜欢被激发，它产生自由空穴载流子以补偿大部分电子载流子。Zn空位在典型的半导体环境中很少见。此外，所有空位都会引起局部缺陷态，这可能是自由载流子的陷阱中心。因此，这些天然空位缺陷对基于ZIT和CIT的太阳能电池的开发具有破坏性，因此在生长过程中应尽可能避免。