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Title: Electronic Structures and Magnetic Properties of MoS2 Nanostructures: Atomic Defects, Nanoholes, Nanodots and Antidots

Journal Article · · Physical Chemistry Chemical Physics. PCCP, 15(25):10385-10394
DOI:https://doi.org/10.1039/C3CP50381J· OSTI ID:1088635

MoS2-based nanostructures, including atomic defect, nanohole, nanodot and antidot, are characterized with spin-polarized density functional theory. The S-vacancy defect is more likely to form than the Mo-vacancy defect due to the formation of Mo-Mo metallic bonds. Among different shaped nanoholes and nanodots, triangle ones associated with ferromagnetic characteristic are the most energetically favorable, and exhibit unexpected large spin moment that is scaled linearly with edged length.

Research Organization:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
1088635
Report Number(s):
PNNL-SA-95249; 39891; KP1704020
Journal Information:
Physical Chemistry Chemical Physics. PCCP, 15(25):10385-10394, Journal Name: Physical Chemistry Chemical Physics. PCCP, 15(25):10385-10394
Country of Publication:
United States
Language:
English

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