论文标题
单层MOS $ _2 $通过GW+DFT在开放边界条件下进行有效，准确的缺陷水平建模
Efficient and accurate defect level modelling in monolayer MoS$_2$ via GW+DFT with open boundary conditions
论文作者
论文摘要
在与密度功能理论（DFT）集成的多体扰动理论（MBPT）的框架内，提出了一种新型的缺陷 - 空间投影GW方法，即所谓的P-GW。通过避免通过开放边界自我能力避免周期性缺陷干扰，我们表明P-GW可以有效，准确地描述二维（2D）单层MOS $ _2 $中的准粒子相关缺陷水平。通过比较源自硫空位和ADATOM与现有的理论和实验工作的两个不同的缺陷状态，我们表明我们的GW校正对DFT缺陷水平进行了精确建模。基于这些发现，我们期望我们的方法可以为各种2D转型金属二核化（TMD）单层提供真正的陷阱状态，从而通过逼真的模拟研究了缺陷引起的对这些材料设备特性的影响。
Within the framework of many-body perturbation theory (MBPT) integrated with density functional theory (DFT), a novel defect-subspace projection GW method, the so-called p-GW, is proposed. By avoiding the periodic defect interference through open boundary self-energies, we show that the p-GW can efficiently and accurately describe quasi-particle correlated defect levels in two-dimensional (2D) monolayer MoS$_2$. By comparing two different defect states originating from sulfur vacancy and adatom to existing theoretical and experimental works, we show that our GW correction to the DFT defect levels is precisely modelled. Based on these findings, we expect that our method can provide genuine trap states for various 2D transition-metal dichalcogenide (TMD) monolayers, thus enabling the study of defect-induced effects on the device characteristics of these materials via realistic simulations.
