“Reduction of magnetic interaction due to clustering in doped transition-metal dichalcogenides : a case study of Mn-, V-, and Fe-doped WSe₂”. Tiwari S, Van de Put M, Sorée B, Hinkle C, Vandenberghe WG, ACS applied materials and interfaces 16, 4991 (2024). http://doi.org/10.1021/ACSAMI.3C14114
Abstract: Using Hubbard-U-corrected density functional theory calculations, lattice Monte Carlo simulations, and spin Monte Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2 doped with period four transition metals. We use manganese (Mn) and iron (Fe) as candidate n-type dopants and vanadium (V) as the candidate p-type dopant, substituting the tungsten (W) atom in WSe2. Specifically, we determine the strength of the exchange interaction in Fe-, Mn-, and V-doped WSe2 in the presence of clustering. We show that the clusters of dopants are energetically more stable than discretely doped systems. Further, we show that in the presence of dopant clustering, the magnetic exchange interaction significantly reduces because the magnetic order in clustered WSe2 becomes more itinerant. Finally, we show that the clustering of the dopant atoms has a detrimental effect on the magnetic interaction, and to obtain an optimal Curie temperature, it is important to control the distribution of the dopant atoms.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
DOI: 10.1021/ACSAMI.3C14114
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“Bandgap engineering of two-dimensional semiconductor materials”. Chaves A, Azadani JG, Alsalman H, da Costa DR, Frisenda R, Chaves AJ, Song SH, Kim YD, He D, Zhou J, Castellanos-Gomez A, Peeters FM, Liu Z, Hinkle CL, Oh S-H, Ye PD, Koester SJ, Lee YH, Avouris P, Wang X, Low T, npj 2D Materials and Applications 4, 29 (2020). http://doi.org/10.1038/S41699-020-00162-4
Abstract: Semiconductors are the basis of many vital technologies such as electronics, computing, communications, optoelectronics, and sensing. Modern semiconductor technology can trace its origins to the invention of the point contact transistor in 1947. This demonstration paved the way for the development of discrete and integrated semiconductor devices and circuits that has helped to build a modern society where semiconductors are ubiquitous components of everyday life. A key property that determines the semiconductor electrical and optical properties is the bandgap. Beyond graphene, recently discovered two-dimensional (2D) materials possess semiconducting bandgaps ranging from the terahertz and mid-infrared in bilayer graphene and black phosphorus, visible in transition metal dichalcogenides, to the ultraviolet in hexagonal boron nitride. In particular, these 2D materials were demonstrated to exhibit highly tunable bandgaps, achieved via the control of layers number, heterostructuring, strain engineering, chemical doping, alloying, intercalation, substrate engineering, as well as an external electric field. We provide a review of the basic physical principles of these various techniques on the engineering of quasi-particle and optical bandgaps, their bandgap tunability, potentials and limitations in practical realization in future 2D device technologies.
Keywords: A1 Journal article; Engineering sciences. Technology; Condensed Matter Theory (CMT)
Times cited: 329
DOI: 10.1038/S41699-020-00162-4
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