Related papers: Prediction of group IV-V hexagonal binary monolaye…
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,…
Structural, electronic, ferroelectric, and optical properties of two-dimensional (2D) BiN monolayer material with phosphorene-like structure are studied in terms of the density functional theory and modern Berry phase ferroelectric method.…
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…
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…
The design of low-dimensional organic-inorganic interfaces for the next generation of opto-electronic applications requires an in-depth understanding of the microscopic mechanisms ruling electronic interactions in these systems. In this…
Van der Waals heterostructures have recently emerged as a new class of materials, where quantum coupling between stacked atomically thin two-dimensional (2D) layers, including graphene, hexagonal-boron nitride, and transition metal…
The integration of different two-dimensional materials within a multilayer van der Waals (vdW) heterostructure offers a promising technology for realizing high performance opto-electronic devices such as photodetectors and light sources1-3.…
Interplay of crystal symmetry, strong spin$-$orbit coupling (SOC), and many-body interactions in low dimensional materials provides a fertile ground for the discovery of unconventional electronic and magnetic properties and versatile…
Monolayer transition metal dichalcogenides recently emerge as a new family of two-dimensional material potentially suitable for numerous applications in electronic and optoelectronic devices due to the presence of finite band gap. Many…
In this letter, we investigate the stable and commensurate van der Waals heterostructures of metallic and semiconducting $1H$ transition-metal dichalcogenides, NbS$_2$ and MoSe$_2$ (WSe$_2$), which possess almost the same lattice constant…
Chemical vapor deposition has been most recently employed to fabricate centimeter-scale high-quality single-layer MoSi2N4 (Science; 2020;369; 670). Motivated by this exciting experimental advance, herein we conduct extensive…
Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS$_2$, isoelectronic to SiO$_2$, CO$_2$ and CS$_2$, is a material whose phases known experimentally up to 6…
Monolayer group-V transition metal dichalcogenides in their 1T phase have recently emerged as a platform to investigate rich phases of matter, such as spin liquid and ferromagnetism, resulting from strong electron correlations. Although 1T…
Xenes, graphene-like two-dimensional (2D) monoelemental crystals with a honeycomb symmetry, have been the focus of numerous experimental and theoretical studies. In comparison, single-element 2D materials with a triangular lattice symmetry…
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order…
Interlayer electronic coupling in two-dimensional (2D) materials enables tunable and emergent properties by stacking engineering. However, it also brings significant evolution of electronic structures and attenuation of excitonic effects in…
Orthorhombic II-IV nitride semiconductors offer an expanded and more tunable material set with unique properties, while maintaining close compatibility with the wurtzite crystal structure of the III-nitrides. In particular, MgSiN2, a II-IV…
Holey graphyne (HGY) is a recently synthesized two-dimensional semiconducting allotrope of carbon composed of a regular pattern of six and eight-vertex carbon rings. In this study, based on first-principles density functional theory and…
Monolayer SnS2 has emerged as a promising visible-light photocatalyst for photoelectrochemical applications, owing to its strong optical absorption in the visible range and excellent chemical stability. Despite its reduced dimensionality -…
Two-dimensional (2D) kagome materials have attracted considerable attention due to their unique electronic properties. Based on first-principles calculations and employing the "1+3" design strategy, we designed a class of…