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The bulk piezoelectric response, as measured by the piezoelectric modulus tensor (\textbf{d}), is determined by a combination of charge redistribution due to strain and the amount of strain produced by the application of stress (stiffness).…

In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventional and hybrid functionals.Our studies focus on the…

Layered NbOX$_2$ ($X=\mathrm{Cl,\,Br,\,I}$), a member of the van der Waals ferroelectric family, exhibits intrinsic ferroelectricity and pronounced nonlinear optical responses, making it a promising candidate for integrated nanophotonics…

Layered niobium oxide dihalides NbOX2 (X = I, Cl), as a new family of Van der Waals (vdW) ferroelectrics, have attracted extensive attention, while achieving non-volatile modulation of their optical and electrical properties remains…

Van der Waals heterostructure based on layered two-dimensional (2D) materials offers unprecedented opportunities to create materials with atomic precision by design. By combining superior properties of each component, such heterostructure…

Van der Waals layered chalcogenide-based flexible thermoelectric devices show great potential for applications in wearable electronics. However, materials that are both highly deformable and exhibit superior thermoelectric performance are…

Niobium oxide diiodide (NbOI2) is an emerging material for photonics and electronics, distinguished by its exceptional second-order nonlinearity and pronounced in-plane ferroelectricity, both originating from its highly anisotropic…

Two-dimensional (2D) van der Waals (vdW) materials and their bilayers have stimulated enormous interests in fundamental researches and technological applications. Recently, a group of 2D vdW III2-VI3 materials with out-of-plane…

Two-dimensional (2D) hexagonal boron nitride (hBN) is a wide-bandgap van der Waals crystal with a unique combination of properties, including exceptional strength, large oxidation resistance at high temperatures and optical functionalities.…

Van der Waals heterostructures of 2D layered materials have gained much attention due to their flexible electronic properties, which make them promising candidates for energy, sensing, catalytic, and biomedical applications. Lead iodide…

The exfoliation energy - quantifying the energy required to extract a two-dimensional (2D) sheet from the surface of a bulk material - is a key parameter determining the synthesizability of 2D compounds. Here, using ab initio calculations,…

Multiferroic materials have garnered wide interest for their exceptional static and dynamical magnetoelectric properties. In particular, type-II multiferroics exhibit an inversion-symmetry-breaking magnetic order which directly induces a…

2D intercorrelated ferroelectrics, exhibiting a coupled in-plane and out-of-plane ferroelectricity, is a fundamental phenomenon in the field of condensed-mater physics. The current research is based on the paradigm of bi-directional…

In recent years, the investigation of low-dimensional ferroelectrics has attracted great attention for their promising applications in nano devices. Piezoelectricity is one of the most core properties of ferroelectric materials, which plays…

The discovery of atomically thin van der Waals ferroelectric and magnetic materials encourages the exploration of 2D multiferroics, which holds the promise to understand fascinating magnetoelectric interactions and fabricate advanced…

Two-dimensional (2D) layered ferroelectrics, as an emerging area of research, have attracted extensive attention, while memristors based on new 2D ferroelectric materials have yet to be fully explored, thereby limiting their applications in…

Two-dimensional heterostructure of WSe2/MoS2 atomic layers has unique piezoelectric characteristics which depends on the number of atomic layer, stacking type, and interlayer interaction size. The van der Waals heterostructure of p- and…

The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…

We show how van der Waals (vdW) forces outcompete covalent and ionic forces to control ferroelectric ordering in CuInP2S6 nanoflakes as well as in CuInP2S6 and CuBiP2Se6 crystals. While the self-assembly of these 2D layered materials is…

van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…