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首页> 外文期刊>Physica, B. Condensed Matter >Defect states in monolayer hexagonal BN: A comparative DFT and DFT-1/2 study
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Defect states in monolayer hexagonal BN: A comparative DFT and DFT-1/2 study

机译：单层六边形BN中的缺陷状态：比较DFT和DFT-1/2研究

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摘要

Hexagonal boron nitride (h-BN) acts like a semiconductor vacuum to point defects enabling stable and controllable spin states at room temperature which qualifies them for quantum technological applications. To characterize their properties first-principles techniques constitute indispensable tools. The currently established paradigm for such solid-state electronic structure calculations is the density functional theory (DFT). Recently its variant, so-called DFT-1/2 method was introduced with the promise of accurate band gaps without a computational overhead with respect to ordinary DFT. Here, for the monolayer h-BN we contrast DFT and DFT-1/2 results for carbon substitutional impurities (C-B, C-N), boron and nitrogen single vacancies (V-B, V-N), divacancy, and Stone-Wales defects. Comparisons with more sophisticated, yet computationally costly techniques namely, hybrid functional DFT and the GW are also made, where available. From the standpoint of defect states embedded in the band gap region we demonstrate a clear advantage of DFT-1/2 in revealing the localized states otherwise buried within either the valence or conduction band continuum due to well-known gap underestimation syndrome of the standard DFT implementations. Thus, DFT-1/2 can serve for the rapid screening of candidate defect systems before more demanding considerations.
机译：六边形氮化硼（H-BN）类似于半导体真空，以点缺陷在室温下实现稳定和可控的旋转状态，这有资格用于量子技术应用。为了表征他们的属性，第一原理技术构成不可或缺的工具。目前建立了这种固态电子结构计算的范例是密度泛函理论（DFT）。最近其变体，所谓的DFT-1/2方法是通过关于普通DFT的准确频带间隙的承诺来引入所谓的DFT-1/2方法。这里，对于单分子层的h-BN，我们对比DFT和DFT-1/2结果碳置换的杂质（C-B，C-N），硼和氮的单空位（V-B，V-N），双空位，和石威尔士缺陷。在可用的情况下，还具有更复杂的更复杂，且计算的昂贵技术的比较，但是，还制作了混合功能DFT和GW。从缺陷的观点出发，China嵌入式在禁带区域，我们揭示否则掩埋要么价或导带连续由于标准DFT的公知的间隙低估综合征中的局域化能态表明DFT-1/2的一个明显的优势实施。因此，DFT-1/2可以在更苛刻的考虑之前用于候选缺陷系统的快速筛选。

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