Bulletin of the American Physical Society
APS March Meeting 2023
Volume 68, Number 3
Las Vegas, Nevada (March 5-10)
Virtual (March 20-22); Time Zone: Pacific Time
Session DD01: V: Poster Session I (8:30am-9:30 am, PST)
8:30 AM,
Monday, March 20, 2023
Abstract: DD01.00038 : Designing a Functionalized 2D-TMD (MoX2, X = S, Se) Hosting Half-metallicity for Selective Gas-sensing Applications: Atomic-scale Study*
Presenter:
Wadha Al Falasi
(United Arab Emirates University (UAEU))
Author:
Wadha Al Falasi
(United Arab Emirates University (UAEU))
design transition-metal “TM” doped transition-metal dichalcogenide “TMD”
monolayers (MoX2, X = S, Se) that can host half-metallicity. The screening of various
TMs, using spin-polarized DFT calculations, yielded positive results on (Mn, Fe, and
Ni)-doped MoS2 MLs and (V, Mn, Fe, and Co)-doped MoSe2 to host half-metallicity
when smaller samples of sizes 4×4, 5×5, and 6×6 primitive cells (PCs) are considered.
The half-metallicity disappears for larger samples. The origin of this phenomenon can
be attributed to the existence of ferromagnetic-coupling (FMC) interactions, governing
the ground-state, involving the TM-dopant with its six mirror images, formed by the
periodic-boundary conditions. The disappearance of half metallicity is also associated
with a drastic change in magnetization. The critical length for the existence of
FMC is found to be dependent on both the host crystal and the type of magnetic
impurity; at the average is of the order of Lc ~ 20 Å. Furthermore, we investigated the
relevance of half-metallicity to gas-sensing applications. Our results showed the
half-metallicity is a useful property that can be explored for selective gas-sensing of
NO2 gas molecules.
*National Water and Energy Center (NWEC) at the UAE University for the financial support (Grantsnumbers: 31R145 and 12R125)
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