![]() We believe that this study can be utilized to improve two-dimensional magnetic materials. The lattice constant of the monolayer MoSe2 was extracted from the RHEED pattern and was consistent with the bulk MoSe2 lattice constant and that of MoSe2. The effects of temperature on A and B exciton peak energies and line widths in optical transmission spectra were. For this, optical absorption/transmission spectroscopy and time-dependent density functional theory (TDDFT) were used. Thermal variations of magnetization, susceptibility and also specific heat curves indicate that monolayer α-RuCl 3 exhibits a phase transition between ordered and disordered phases at the Curie temperature of 14.21 K. We studied the nature of excitons in the transition metal dichalcogenide alloy Mo0.6W0.4S2 compared to pure MoS2 and WS2 grown by atomic layer deposition (ALD). By benefiting from these terms, Monte Carlo simulations with a single site update Metropolis algorithm have been implemented to elucidate the magnetic properties of the considered system. Moreover, spin–spin coupling terms ( J 1, J 2, and J 3) have been obtained using first-principles calculations. We also investigate the effect of the Hubbard U energy terms on the electronic band structure of the α-RuCl 3 monolayer and revealed that the band gap increases approximately linearly with increasing U value. The calculated lattice constant of bcc Mo is larger than the experimentally deter- mined value by about 0.2, which is a general characteristic of GGA approximation. When the spin–orbit coupling effect is taken into account, the corresponding energy gap is determined to be 57 meV. The lattice constants of 2H-MoS 2 are a ¼ b ¼ 90, g ¼ 120, a ¼ b ¼ 3.16Å, and c ¼ 12.29Å and the conductivity of 2H-MoS 2 increases with increase in temperature and decreases with. The energy band gap is found to be 3 meV using PBE functionals. The observed Moiré periodicity of 2.9 nm is close to seven times the lattice constant of GaAs (2.8 nm) and eight times the lattice constant of MoTe 2 (2.8 nm) Fig. The top hBN thickness (5 nm) is slightly smaller than the moiré lattice constant (8 nm). ![]() From first-principles calculations, we found that the spin configuration of FM corresponds to the ground state for α-RuCl 3, however, the other excited zigzag oriented spin configuration has an energy of 5 meV per atom higher than the ground state. a, Schematic of the dual-gated WSe 2 /WS 2 moiré heterostructure device. In this paper, the electronic and magnetic properties of an α-RuCl 3 monolayer are investigated by combining first-principles calculations and Monte Carlo simulations. Recent experiments revealed that monolayer α-RuCl 3 can be obtained by a chemical exfoliation method and exfoliation or restacking of nanosheets can manipulate the magnetic properties of the materials. ![]()
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