Evidence of defect formation in monolayer MoS2 at ultralow accelerating voltage electron irradiation. (1st July 2023)

• Record Type: Journal Article
• Authors: Dash, Ajit Kumar; Swaminathan, Hariharan; Berger, Ethan; Mondal, Mainak; Lehenkari, Touko; Prasad, Pushp Raj; Watanabe, Kenji; Taniguchi, Takashi; Komsa, Hannu-Pekka; Singh, Akshay
• Is Part Of: 2D materials. Volume 10:Number 3(2023)
• Publication Date: 2023-07-01
• Subjects: monolayer MoS2 -- scanning electron microscopy -- electron beam irradiation -- density functional theory (DFT) -- machine learning force fields (MLFFs) -- defects -- optical spectroscopy; Graphene -- Periodicals; Materials science -- Periodicals; Nanostructured materials -- Periodicals; 620.115
• DOI: 10.1088/2053-1583/acc7b6
• Languages: English
• ISSNs: 2053-1583

Abstract

Abstract: Control on spatial location and density of defects in two-dimensional materials can be achieved using electron beam irradiation. Conversely, ultralow accelerating voltages ( ⩽ 5 kV) are used to measure surface morphology, with no expected defect creation. We find clear signatures of defect creation in monolayer MoS2 at these voltages. Evolution of E ′ and A 1 ′ Raman modes with electron dose, and appearance of defect activated peaks indicate defect formation. To simulate Raman spectra of MoS2 at realistic defect distributions, while retaining density-functional theory accuracy, we combine machine-learning force fields for phonons and eigenmode projection approach for Raman tensors. Simulated spectra agree with experiments, with sulphur vacancies as suggested defects. We decouple defects, doping and carbonaceous contamination using control (hBN covered and encapsulated MoS2 ) samples. We observe cryogenic photoluminescence quenching and defect peaks, and find that carbonaceous contamination does not affect defect creation. These studies have applications in photonics and quantum emitters.