Preferential hole defect formation in monolayer WSe2 by electron-beam irradiation

Shin, Donghan; Wang, Gang; Han, Mengjiao; Lin, Zeyu; O'Hara, Andrew; Chen, Feiyu; Lin, Junhao; Pantelides, Sokrates T.

doi:10.1103/physrevmaterials.5.044002

Title: Preferential hole defect formation in monolayer $W {Se}_{2}$ by electron-beam irradiation

Journal Article · Thu Apr 08 00:00:00 EDT 2021 · Physical Review Materials

DOI:https://doi.org/10.1103/physrevmaterials.5.044002· OSTI ID:1849908

Shin, Donghan ^[1]; Wang, Gang ^[2]; Han, Mengjiao ^[3]; Lin, Zeyu ^[2]; O'Hara, Andrew ^[1]; Chen, Feiyu ^[2];

^[3]; Pantelides, Sokrates T. ^[1]

Vanderbilt Univ., Nashville, TN (United States)
Southern Univ. of Science and Technology, Shenzhen (China)
Southern Univ. of Science and Technology, Shenzhen (China); Southern Univ. of Science and Technology, Shenzhen (China). Shenzhen Key Lab. of Advanced Quantum Functional Materials and Devices

Monolayer transition-metal dichalcogenides (TMDCs) have been extensively studied due to their wide range of physical properties and applications. It has been demonstrated that the electron beam in a transmission electron microscope (TEM) or scanning TEM (STEM) generates chalcogen vacancies that agglomerate into dispersed linelike or holelike defects. Here we employ a STEM electron beam and demonstrate that, in WSe₂, beam-induced chalcogen vacancies initially form certain dispersed multivacancy structures, as seen in TMDCs in prior work. However, with suitable control of the STEM focused electron beam, these multivacancies gradually evolve into a dense network of ten-, 12-, 14-, and 16-member ring round holes, whereas the same process leads predominantly to chalcogen-vacancy line defects in other trigonal-prismatic TMDCs. Density functional theory calculations find that the underlying atomic-scale processes lead preferentially to defect structures that lower the total energy so that we are able to track the formation of the observed multivacancy complexes, which then lead to the formation of dense large round holes in WSe₂. The same processes in WS₂, however, are energetically unfavorable, while linear multivacancy defects are preferred, as observed. The demonstrated control of the formation of unique high-density round holes in WSe₂ has potential for applications such as atomic and molecular sieving.

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Research Organization:: Vanderbilt Univ., Nashville, TN (United States); Univ. of California, Oakland, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC)

Grant/Contract Number:: FG02-09ER46554; AC02-05CH11231; 11974156

OSTI ID:: 1849908

Journal Information:: Physical Review Materials, Vol. 5, Issue 4; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Preferential hole defect formation in monolayer W Se 2 by electron-beam irradiation

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Title: Preferential hole defect formation in monolayer $W {Se}_{2}$ by electron-beam irradiation