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Preceding the current interest in layered materials for electronic applications, research in the 1960's found that black phosphorus combines high carrier mobility with a fundamental band gap. We introduce its counterpart, dubbed few-layer…
New crystal structures of fully hydrogenated borophene (borophane) have been predicted by first principles calculation. Comparing with the chair-like borophane (C-boropane) that has been reported in literature, we obtained four new…
Two-dimensional (2D) Dirac cone materials exhibit linear energy dispersion at the Fermi level, where the effective masses of carriers are very close to zero and the Fermi velocity is ultrahigh, only 2 ~ 3 orders of magnitude lower than the…
A major challenge in the investigation of all 2D materials is the development of synthesis protocols and tools which would enable their large-scale production and effective manipulation. The same holds for borophene, where experiments are…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
We study by molecular dynamics the structural properties of single layer h-BN in comparison to graphene. We show that the Tersoff bond order potential developed for BN by Albe, Moller and Heinig gives a thermally stable hexagonal single…
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and complementing experimental approaches. In this context,…
Previous Raman measurements on supported graphene under high pressure reported a very different shift rate of in-plane phonon frequency of graphene (16 cm$^{-1}$GPa$^{-1}$) from graphite (4.7 cm$^{-1}$GPa$^{-1}$), implying very different…
The groundbreaking works in graphene and graphene nanoribbons (GNRs) over the past decade, and the recent discovery of borophene draw immediate attention to the underexplored borophene nanoribbons (BNRs). We herein report a density…
Common two-dimensional (2D) materials have a layered 3D structure with covalently bonded, atomically thin layers held together by weak van der Waals forces. However, in a recent transmission electron microscopy experiment, atomically thin…
Carbon based two-dimensional (2D) materials with honeycomb lattices, like graphene, polyaniline carbon-nitride (C$_3$N) and boron-carbide (BC$_3$) exhibit exceptional physical properties. On this basis, we propose two novel graphene-like…
Carbon fibres (CF) represent a significant volume fraction of modern structural airframes. Embedded into polymer matrices, they provide significant strength and stiffness gains over unit weight as compared to other competing structural…
Graphene, due to its superior stretchability, exhibits rich structural deformation behaviors and its strain-engineering has proven useful in modifying its electronic and magnetic properties. Despite the strain-sensitivity of the Raman G and…
Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…
In this work, we present a comprehensive investigation of graphene's thermal conductivity using first-principles density functional perturbation theory calculations, with a focus on the phonon and lattice vibrational properties underlying…
The element boron has long been central to two-dimensional superconducting materials, and numerous studies have demonstrated the presence of superconductivity in various boron-based structures. Recent work introduced a new variant: Bilayer…
Hydrogen, a simple and magic element, has attracted increasing attention for its effective incorporation within solids and powerful manipulation of electronic states. Here, we show that hydrogenation tackles common problems in…
In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…
Graphene-hexagonal boron nitride (hBN) scalable heterostructures are pivotal for the development of graphene-based high-tech applications. In this work, we demonstrate the realization of high-quality graphene-hBN heterostructures entirely…
An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie…