The formation energies and electronic properties of intrinsic defects of SnSe, including two vacancies (VSn and VSe), two interstitials (Sni and Sei) and two antisites (SnSe and SeSn), are investigated by using density functional theory (DFT) calculations. The results indicate that, due to a relatively low formation energy as well as a desirable ultra-shallow transition energy level, VSn can act as an effective source for p-type conduction under both Sn- and Se-rich conditions, which implies that SnSe is a native p-type semiconductor. On the other hand, a native n-type conduction is unlikely to be realized due to the absence of effective intrinsic sources. In addition, all the three types of intrinsic defects are not capable of inducing magnetism.
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机译：SnSe固有缺陷的形成能和电子性质，包括两个空位（V Sn 和V Se ） ，两个插页式广告（Sn i 和Se i ）和两个反位（Sn i 和Se Sn ），使用密度泛函理论（DFT）计算进行了研究。结果表明，由于较低的地层能和理想的超浅过渡能级，V Sn 可以作为p型的有效来源。在富锡和富硒条件下都具有导电性，这意味着锡硒是一种天然的p型半导体。另一方面，由于缺乏有效的内在源，不太可能实现自然的n型传导。另外，所有三种类型的固有缺陷都不能感应磁性。
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