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Strain in two-dimensional (2D) materials has attracted particular attention owing to the remarkable modification of electronic and optical properties. However, emergent electromechanical phenomena and hidden mechanisms, such as…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
Ferroelectric materials are characterized by the presence of an electric dipole that can be reversed by application of an external electric field, a feature that is exploited in ferroelectric memories. All ferroelectrics are piezoelectric,…
Ferroelectricity is commonly understood in terms of dynamical charges, which represent the dipole moments generated by atomic displacements or the forces induced by electric fields. In ferroelectrics with a high degree of symmetry, the…
Understanding interfacial interactions in two-dimensional (2D) heterostructures is essential for advancing optoelectronic and quantum technologies. We investigate metal-organic chemical vapor deposition (MOCVD)-grown WSe$_2$ films (one to…
Flexoelectricity shows promising applications for self-powered devices with its increased power density. This paper presents a second-order computational homogenization strategy for flexoelectric composite. The macro-micro scale transition,…
Sliding ferroelectricity is a phenomenon that arises from the insurgence of spontaneous electronic polarization perpendicular to the layers of two-dimensional (2D) systems upon the relative sliding of the atomic layer constituents. Because…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
The stability of two-dimensional (2D) layers and membranes is subject of a long standing theoretical debate. According to the so called Mermin-Wagner theorem, long wavelength fluctuations destroy the long-range order for 2D crystals.…
Remarkable optical and electrical properties of two-dimensional (2D) materials, such as graphene and transition-metal dichalcogenide (TMDC) monolayers, offer vast technological potential for novel and improved optoelectronic nanodevices,…
The electronic properties of two-dimensional materials such as graphene are extremely sensitive to their environment, especially the underlying substrate. Planar van der Waals bonded substrates such as hexagonal boron nitride (hBN) have…
The interest in two-dimensional and layered materials continues to expand, driven by the compelling properties of individual atomic layers that can be stacked and/or twisted into synthetic heterostructures. The plethora of electronic…
Ferroelectric and two-dimensional materials are both heavily investigated classes of electronic materials. This is unsurprising since they both have superlative fundamental properties and high-value applications in computing, sensing etc.…
The family of emerging low-symmetry and structural in-plane anisotropic 2D materials have been expanding rapidly in recent years. As an important emerging anisotropic 2D material, the black phosphorene (BP) analog group IVA-VI metal…
Recent intensive research on two-dimensional materials (2DMs) rekindle the interest in the intercalation of various atoms and molecules into layered compounds as a tool to manufacture 2DMs and tune their optoelectronic, magnetic and…
Most non-ferroelectric two-dimensional materials can be endowed with so-called sliding ferroelectricity via non-equivalent homo-bilayer stacking, which is not applicable to mono-element systems like pure graphene bilayer with inversion…
Graphene-like two-dimensional (2D) materials, not only are interesting for their exotic electronic structure and fundamental electronic transport or optical properties but also, hold promises for device miniaturization down to atomic…
The dielectric constant or relative permittivity of a dielectric material, which describes how the net electric field in the medium is reduced with respect to the external field, is a parameter of critical importance for charging and…
Formation of wrinkles is a common phenomenon in the large area growth of two dimensional layered materials on metallic substrates. Wrinkles can significantly affect the working of 2D materials based large scale electronic devices and…
We present the interatomic force constants and phonon dispersions of graphite and graphene from the LCBOPII empirical bond order potential. We find a good agreement with experimental results, particularly in comparison to other bond order…