Point-like vacancies in Two-Dimensional Transition Metal Dichalcogenides

Sibel Özcan, Aurelio Jesus Gallardo Caparros, B. Biel
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Abstract

This study explores the realm of two-dimensional Transition Metal Dichalcogenides (TMDs), examining some of the most prevalent defects. Employing Density Functional Theory (DFT), we scrutinize three common defect types across four extensively studied TMDs: MoS2, MoSe2, WS2, and WSe2. Our investigation spans the energetics of these defects, unveiling the most stable ones, and unraveling the alterations in structural and electronic properties induced by their presence. As a further step towards practical applications, we simulate the images that would be captured by both Atomic and Kelvin Probe Force Microscopes, aiming at a facile identification of these defects when probed at the microscopic level.
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二维过渡金属二卤化物中的点状空位
本研究探索了二维过渡金属二卤化物(TMDs)的领域,研究了一些最普遍的缺陷。利用密度泛函理论(DFT),我们仔细研究了四种经过广泛研究的 TMD 的三种常见缺陷类型:MoS2、MoSe2、WS2 和 WSe2。我们的研究涵盖了这些缺陷的能量学,揭示了最稳定的缺陷,并揭示了这些缺陷的存在所引起的结构和电子特性的变化。为了进一步推动实际应用,我们模拟了原子力显微镜和开尔文探针力显微镜捕捉到的图像,目的是在微观层面进行探测时轻松识别这些缺陷。
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