Bulletin of the American Physical Society
APS March Meeting 2021
Volume 66, Number 1
Monday–Friday, March 15–19, 2021; Virtual; Time Zone: Central Daylight Time, USA
Session F06: Active Materials
11:30 AM–1:30 PM,
Tuesday, March 16, 2021
Room: 06
Sponsoring
Unit:
DSOFT
Chair: Mario Sandoval-Espinoza, University of California, San Diego
Abstract: F06.00006 : First-principles study of C & Mo sites vacancy defects in water adsorbed (HS) Graphene/MoS 2 materials
12:30 PM–12:42 PM
Live
Presenter:
hari neupane
(Central Department of Physics, Tribhuvan University, Nepal)
Authors:
hari neupane
(Central Department of Physics, Tribhuvan University, Nepal)
Narayan Prasad Adhikari
(Central Department of Physics, Tribhuvan University, Nepal)
water adsorbed G/MoS 2 heterostructure (w ad -(HS)G/MoS 2 ) materials using first-
principles calculations. By structural analysis, we found that C & Mo atoms vacancy
defects in w ad -(HS)G/MoS 2 are stable materials, also stability and compactness of these
materials decreased with increase in their defects concentrations. From band structure
calculations, Mo sites vacancy defects materials have metallic nature, which is due to
the formation of n-type Schottky contact. But, C sites vacancy defects in w ad -
(HS)G/MoS 2 have certain band gaps which means, band structures resembles with
nature of semiconductor. To tune the magnetic properties, DOS & PDOS analysis was
done & found that both C & Mo vacancy defects materials have magnetic properties. In
all structures, high contributions of magnetic properties was given by 2p orbital of C
atoms, 3p orbital of S atoms and 4d orbital of Mo atoms.
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