Related papers: Stacking change in MoS$_{2}$ bilayers induced by i…
In this study, we use DFT calculations to investigate the electronic and structural properties of MoX$_2$ (X = S, Se, Te) monolayers doped with substitutional Sb atoms, with a central focus on the Sb(Mo) substitution. In MoS$_2$, we observe…
Recent experimental realizations of bilayer boron materials motivated us to study the structure and properties of $\alpha$-sheet-based bilayer borophenes with interlayer covalent bonds. As shown here, at least three stacking variations are…
We study molybdenum disulfide (MoS2) structures generated by folding single- and bilayer MoS2 flakes. We find that this modified layer stacking leads to a decrease in the interlayer coupling and an enhancement of the photoluminescence…
We investigate the native defects, the Mo substitutional impurities of the group-VB and -VIIB elements, and the S substitutional impurities of the group-VA and -VIIA elements in single-layer MoS2, through density-functional theory…
Molybdenum borides were studied theoretically using first-principles calculations, empirical total energy model and global optimization techniques to determine stable crystal structures. Our calculations reveal the structures of known Mo-B…
Molybdenum disulfide (MoS2) is the most widely studied transition metal dichalcogenide (TMDC) material, in part because it is a natural crystal present in the earth, thus making it abundant and easily accessible. Geological MoS2 has been…
The interlayer coupling is emerging as a new parameter for tuning the physical properties of two-dimensional (2D) van der Waals materials. When two identical semiconductor monolayers are stacked with a twist angle, the periodic interlayer…
In this study, we present a first-principles investigation of the electronic and optical properties of gallium nitride (GaN) bilayers, focusing on the influence of interlayer sliding and spacing. In contrast to the earlier studies on…
We study the modulational instability induced by periodic variations of group-velocity dispersion in the proximity of the zero dispersion point. Multiple instability peaks originating from parametric resonance coexist with the conventional…
Twisted transition-metal dichalcogenides host highly tunable moir\'e potentials, flat bands, and correlated electronic phases, yet the role of disorder in shaping these emergent properties remains largely unresolved. Using scanning…
In this paper, we present a theoretical analysis of the optical bistability in a metallic silver-Bragg reflector structure by embedding bilayer MoS2 at the visible band. The nonlinear OB is achieved due to the nonlinear conductivity of the…
We study the effect of stacking faults on the topological properties of the magnetic topological insulator MnBi$_{2}$Te$_{4}$ (MBT) using density functional theory calculations and the Hubbard $U$ being tuned with many-body diffusion Monte…
Intercalation of lithium atoms between layers of 2D materials can alter their atomic and electronic structure. We investigate effects of Li intercalation in twisted bilayers of the transition metal dichalcogenide MoS$_2$ through…
By means of linear stability analysis (LSA) and direct numerical simulations of the coupled Gross-Pitaevskii(GP)equations, we address the impurity induced modulational instability (MI) and the associated nonlinear dynamics in Bose-Einstein…
Molybdenum disulfide (MoS$_2$) has attracted interest owing to its strain-tuned electronic and optical properties, making it a promising candidate for applications in strain engineering devices. In this study, we investigate the effect of…
The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…
In this work, we investigate the effect of the stacking sequence in MoS2 multilayer systems on their electron transport properties, through first-principles simulations of structural and electron transport properties. We show that…
Topological insulators interacting with magnetic impurities have been reported to host several unconventional effects. These phenomena are described within the framework of gapping Dirac quasiparticles due to broken time-reversal symmetry.…
Transition metal dichalcogenides (TMDs), such as MoS$_2$, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for…
Bilayer lipid membranes [BLMs] are an essential component of all biological systems, forming a functional barrier for cells and organelles from the surrounding environment. The lipid molecules that form membranes contain both permanent and…