Detailed Atomic Reconstruction of Extended Line Defects in Monolayer MoS2

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• 作者：Shanshan Wang ; Gun-Do Lee ; Sungwoo Lee ; Euijoon Yoon ; Jamie H. Warner
• 刊名：ACS Nano
• 出版年：2016
• 出版时间：May 24, 2016
• 年：2016
• 卷：10
• 期：5
• 页码：5419-5430
• 全文大小：1179K
• 年卷期：0
• ISSN：1936-086X

文摘

We study the detailed bond reconstructions that occur in S vacancies within monolayer MoS₂ using a combination of aberration-corrected transmission electron microscopy, density functional theory (DFT), and multislice image simulations. Removal of a single S atom causes little perturbation to the surrounding MoS₂ lattice, whereas the loss of two S atoms from the same atomic column causes a measurable local contraction. Aggregation of S vacancies into linear line defects along the zigzag direction results in larger lattice compression that is more pronounced as the length of the line defect increases. For the case of two rows of S line vacancies, we find two different types of S atom reconstructions with different amounts of lattice compression. Increasing the width of line defects leads to nanoscale regions of reconstructed MoS₂ that are shown by DFT to behave as metallic channels. These results provide important insights into how defect structures could be used for creating metallic tracks within semiconducting monolayer MoS₂ films for future applications in electronics and optoelectronics.