Related papers: Proper ab-initio dielectric function of 2D materia…
Two-dimensional (2D) crystals are attracting growing interest in various research fields such as engineering, physics, chemistry, pharmacy and biology owing to their low dimensionality and dramatic change of properties compared to the bulk…
Predicting accurate band gaps and optical properties of lower-dimensional materials, including two-dimensional van der Waals (vdW) materials and their heterostructures, remains a challenge within density functional theory (DFT) due to their…
In conventional ferroelectric materials, polarization is an intrinsic property limited by bulk crystallographic structure and symmetry. Recently, it has been demonstrated that polar order can also be accessed using inherently non-polar van…
Unlike bilayers or a few layers thick materials, heterostructures are designer materials formed by assembling different monolayers in any desired sequence. As a result, while multilayer materials come with their intrinsic properties,…
By stacking various two-dimensional (2D) atomic crystals [1] on top of each other, it is possible to create multilayer heterostructures and devices with designed electronic properties [2-5]. However, various adsorbates become trapped…
Van der Waals heterostructures (vdWHs) allow the assembly of high-crystalline two-dimensional (2D) materials in order to explore dimensionality effects in strongly correlated systems and the emergence of potential new physical scenarios. In…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Out-of-plane and in-plane electric polarization, which rarely coexist in a two-dimensional (2D) ferroelectric material, offer different advantages in ferroelectricity-based devices. Here, we report the coexistence of in-plane and…
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,…
Vertically stacking two dimensional (2D) materials can enable the design of novel electronic and optoelectronic devices and realize complex functionality. However, the fabrication of such artificial heterostructures in wafer scale with an…
Control over the position, orientation, and stacking order of two-dimensional (2D) materials within van der Waals heterostructures is crucial for applications in electronics, spintronics, optics, and sensing. The most popular strategy for…
2D materials and their monolayers have attracted widespread interest by virtue of their unique electronic and optical properties. In addition to their remarkable physical characteristics, their atomically thin nature enables their…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
We present a framework that explains the strong connection in 2D materials between mechanics and electronic structure, via dislocation theory. Within this framework, Moir\'e patterns created by layered 2D materials may be understood as…
Stacking nonpolar, monolayer materials has emerged as an effective strategy to harvest ferroelectricity in two-dimensional (2D) van de Waals (vdW) materials. At a particular stacking sequence, interlayer charge transfer allows for the…
Two-dimensional (2D) materials that exhibit spontaneous magnetization, polarization or strain (referred to as ferroics) have the potential to revolutionize nanotechnology by enhancing the multifunctionality of nanoscale devices. However,…
Two-dimensional van der Waals (2D vdW) materials that display ferromagnetism and piezoelectricity have received increased attention. Despite numerous 2D materials have so far been reported as ferromagnetic, developing an air stable and…
Van der Waals heterostructures, which explore the synergetic properties of two-dimensional (2D) materials when assembled into three-dimensional stacks, have already brought to life a number of exciting new phenomena and novel electronic…
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…
We theoretically examined how the dielectric screening of two-dimensional layered materials affects the dipolar interaction between interlayer excitons in few-layer van der Waals structures. Our analysis indicates that the dipolar…