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The electronic bandgap of a material is often fixed after fabrication. The capability to realize on-demand and non-volatile control over the bandgap will unlock exciting opportunities for adaptive devices with enhanced functionalities and…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
Manipulating the interlayer magnetic coupling in van der Waals magnetic materials and heterostructures is the key to tailoring their magnetic and electronic properties for various electronic applications and fundamental studies in condensed…
We investigate electromechanical properties of two-dimensional MoS$_2$ monolayers in the 1H, 1T, and 1T$^\prime$ structures as a function of charge doping by using density functional theory. We find isotropic elastic moduli in the 1H and 1T…
From atomic crystals to macroscopic material structures, twisted bilayer systems have emerged as a promising route to control wave phenomena. In few-layer van der Waals (vdW) materials, however, the intrinsically weak interlayer coupling…
Two-dimensional materials with ferroelectric properties break the size effect of conventional ferroelectric materials and unlock unprecedented potentials of ferroelectric-related application at small length scales. In this work, using…
Two-dimensional (2D) magnetism in atomically thin van der Waals (vdW) monolayers and heterostructures has attracted significant attention due to its promising potential for next-generation spintronic and quantum technologies. A key factor…
Many recent advances in our understanding of two-dimensional (2D) electron systems stem from van der Waals (vdW) heterostructures. The assembly process relies on the weak bonding across interfaces between layered vdW compounds, making it…
We perform a comprehensive first-principles study of the electronic properties of van der Waals (vdW) trilayers via intercalating a two-dimensional (2D) monolayer (ML = BN, MoSe2, WS2, or WSe2) between MoS2 bilayer to form various…
Ferroelectricity in atomically thin bilayer structures has been recently predicted1 and measured[2-4] in two-dimensional (2D) materials with hexagonal non-centrosymmetric unit-cells. Interestingly, the crystal symmetry translates lateral…
Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
Two-dimensional (2D) graphene-like layered semiconductors provide a new platform for materials research because of their unique mechanical, electronic and optical attributes. Their in-plane covalent bonding and dangling-bond-free surface…
In this paper we derive a formalism allowing us to separate inter-layer contributions to the polarizability of a periodic array of 2D materials from intra-layer ones. To this aim, effective profile functions are introduced. They constitute…
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…
Suspensions of Active Brownian Particles (ABP) undergo motility induced phase separation (MIPS) over a wide range of mean density and activity strength [1], even in the absence of an explicit attraction. Negative values of the mechanical…
Conjugated polymers exhibit unique spin-dependent phenomena arising from weak yet critical hyperfine interactions. Understanding these spin effects, particularly the spin-dependent formation and decay of correlated spin pairs, is important…
Twist between neighboring layers and variation of interlayer distance are two extra ways to control the physical properties of stacked two-dimensional van der Waals materials without alteration of chemical compositions or application of…
Transition-metal dichalcogenides (TMDs) are valuable as solid lubricants because of their layered structure, which allows for easy shearing along the basal planes. Using Density Functional Theory (DFT) we conducted a first-principles study…
The pattern development of multiple cracks in extremely anisotropic solids such as bilayer or multilayer two-dimensional (2D) crystals contains rich physics, which, however, remains largely unexplored. We studied crack interaction across…