Ab initio study of native defects in SnO under strain
Ab initio study of native defects in SnO under strain
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DOI：
10.1209/0295-5075/106/16001
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发表时间：
2014-04
期刊：
影响因子：
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通讯作者：
D. B. Granato;A. Albar;U. Schwingenschlögl
中科院分区：
文献类型：
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作者：
D. B. Granato;A. Albar;U. Schwingenschlögl
一氧化锡（SnO）在透明电子领域作为p型半导体具有广阔的应用前景。为此，有必要了解缺陷的行为，以便控制它们。利用密度泛函理论研究了SnO在拉伸应变和压缩应变作用下的缺陷。我们发现，在不同的电荷状态下，锡空位在张力下稳定性较差，而在压缩下更稳定。相反，O空位在不同的电荷状态下表现不同。结果表明，压缩条件下最稳定的缺陷是富锡环境下的带电O空位和富O环境下的带电O间隙。因此，压缩可以将SnO从p型半导体转变为n型半导体或未掺杂半导体。
Tin monoxide (SnO) has promising properties to be applied as a p-type semiconductor in transparent electronics. To this end, it is necessary to understand the behaviour of defects in order to control them. We use density functional theory to study native defects of SnO under tensile and compressive strain. We show that Sn vacancies are less stable under tension and more stable under compression, irrespectively of the charge state. In contrast, O vacancies behave differently for different charge states. It turns out that the most stable defect under compression is the charged O vacancy in an Sn-rich environment and the charge neutral O interstitial in an O-rich environment. Therefore, compression can be used to transform SnO from a p-type into either an n-type or an undoped semiconductor.