Point-like vacancies in two-dimensional transition metal dichalcogenides

被引：0

作者：

Ozcan, Sibel ^{[1
]}

Gallardo, Aurelio ^{[2
]}

Biel, Blanca ^{[3
,4
]}

机构：

[1] Aksaray Univ, Dept Phys, TR-68100 Aksaray, Turkiye

[2] IMDEA Nanosci, C Faraday 9,Campus Cantoblanco, Madrid 28049, Spain

[3] Univ Granada, Fac Sci, Dept Atom Mol & Nucl Phys, Campus Fuente Nueva, Granada 18071, Spain

[4] Univ Granada, Fac Sci, Inst Carlos Fis Teor & Computac 1, Campus Fuente Nueva, Granada 18071, Spain

来源：

ELECTRONIC STRUCTURE | 2024年 / 6卷 / 01期

关键词：

density functional theory; two-dimensional materials; defects; vacancies; transition metal dichalcogenides; scanning probe microscopy; GENERALIZED GRADIENT APPROXIMATION; MOLYBDENUM-DISULFIDE; CHARGE-DISTRIBUTION; ATOMIC DEFECTS; SINGLE-LAYER; MOS2; SEMICONDUCTORS; ELECTRONICS;

D O I：

10.1088/2516-1075/ad2090

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

This study explores the realm of two-dimensional transition metal dichalcogenides (TMDs), examining some of the most prevalent defects. Employing density functional theory, 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.

引用

页数：13

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