期刊
ACTA MATERIALIA
卷 246, 期 -, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2022.118655
关键词
DFT; Magnetic impurity interactions; Surface magnetism; Transition-metal di-chalcogenide monolayers; Half-metallicity; Gas-sensing; Spintronic devices
The aim of this study is to search/design transition-metal TM doped transition-metal dichalcogenide TMD monolayers that can exhibit half-metallicity. The investigation showed positive results on (Mn, Fe, and Ni)-doped MoS2 MLs and (V, Mn, Fe, and Co)-doped MoSe2 in smaller sample sizes of 4 x 4, 5 x 5, and 6 x 6 primitive cells. The disappearance of half metallicity in larger samples can be attributed to the existence of ferromagnetic-coupling interactions and a drastic change in magnetization.
Half metallicity is a desirable property not only for spintronic devices but also for selective gas sensing applications. The scope of the present investigation is to search/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 x 4, 5 x 5, and 6 x 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 groundstate, 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 vertical bar Delta M vertical bar >> 0). 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 similar to 20 angstrom. Furthermore, we investigated the relevance of half-metallicity to gas-sensing applications (e.g., specifically, MoSe2:Mn ML was taken as an example). In this latter particular case, our results showed the half-metallicity to be a useful property that can be explored for selective gas-sensing of NO2 gas molecules. Our theoretical results are benchmarked to the available data in literature and found to be in good agreement with them.
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