论文标题
单层，表面和块状六角硼的缺陷的通用极化能：有限大小的片段GW方法
Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
论文作者
论文摘要
我们研究使用片段多体$ GW $形式主义的六角硼氮化物中的缺陷能级，以不同的层为例，以范式碳二聚体和$ C_BV_N $缺陷为例。我们表明，单层可以在忠实地再现介电环境的影响的可极化有限尺寸的区域中碎片，从而在稀释极限内的多体缺陷水平上极大地促进了研究。由于筛选增加，标记为极化能量，缺陷能量水平从单层到$ n $ layer系统的演变，遵循简单的$（{ΔP}/n + p _ {\ infty}）$行为。系数$ΔP$和$ p _ {\ infty} $接近近亲，孔和电子的迹象相反，主要是主机和缺陷（表面或块状）的位置，但几乎没有缺陷类型。我们的结果将缺陷能级的演变与层数合理化，从而可以安全地推断为单层获得的结果，向几层，表面或散装\ textit {h} -bn。目前的多体碎片方法进一步打开了研究无序2D层的大门。
We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body $GW$ formalism, taking as examples the paradigmatic carbon-dimer and $C_BV_N$ defects. We show that a single layer can be fragmented in polarizable finite-size areas reproducing faithfully the effect of the dielectric environment, dramatically facilitating the study at the many-body level of point defects in the dilute limit. The evolution of defect energy levels from the monolayer to a $n$-layer system due to increased screening, labeled polarization energies, follow a simple $({ΔP}/n + P_{\infty})$ behavior. The coefficients $ΔP$ and $P_{\infty}$ are found to be close-to-universal, with opposite signs for holes and electrons, characterizing mainly the host and the position of the defect (surface or bulk), but hardly the defect type. Our results rationalize the evolution of defect energy levels with layers number, allowing to safely extrapolate results obtained for the monolayer to few-layers, surface or bulk \textit{h}-BN. The present many-body fragment approach further opens the door to studying disordered 2D layers.
