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Bulk amorphous materials have been studied extensively and are widely used, yet their atomic arrangement remains an open issue. Although they are generally believed to be Zachariasen continuous random networks, recent experimental evidence…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
In this paper, we investigate, by molecular dynamics simulations, the mechanical properties of a new carbon nanostructure, termed graphene nanochain, constructed by sewing up pristine or twisted graphene nanoribbons (GNRs) and interlocking…
The widely used crystal structures for both heptazine-based and triazine-based two-dimensional (2D) graphitic carbon nitride (g-C$_3$N$_4$) are the flat P-6m2 configurations. However, the experimentally synthesized 2D g-C$_3$N$_4$ possess…
Next-generation electronics calls for new materials beyond silicon for increased functionality, performance, and scaling in integrated circuits. Carbon nanotubes and semiconductor nanowires are at the forefront of these materials, but have…
Graphene, the one-atom-thick sp2 hybridized carbon crystal, displays unique electronic, structural and mechanical properties, which promise a large number of interesting applications in diverse high tech fields. Many of these applications…
Graphene, a monolayer of carbon atoms packed into a two-dimensional crystal structure, attracted intense attention owing to its unique structure and optical, electronic properties. Recent advances in chemical vapor deposition (CVD) have led…
The isolation of graphene and transition metal dichalcongenides has opened a veritable world to a great number of layered materials which can be exfoliated, manipulated, and stacked or combined at will. With continued explorations expanding…
A two-dimensional scandium carbide monolayer with a Sc3C10 primitive cell (Sc3C10 sheet) has been identified using first-principles density functional theory. In the Sc3C10 sheet, there is a similar basic structure to the one in the…
Two-dimensional (2D) materials have received extensive research attentions over the past two decades due to their intriguing physical properties (such as the ultrahigh mobility and strong light-matter interaction at atomic thickness) and a…
Non-conventional epitaxial techniques, such as van der Waals epitaxy (vdWE) and remote epitaxy, have attracted substantial attention in the semiconductor research community for their capability to repeatedly produce high-quality…
Angle-resolved photoemission and X-ray diffraction experiments show that multilayer epitaxial graphene grown on the SiC(000-1) surface is a new form of carbon that is composed of effectively isolated graphene sheets. The unique rotational…
The successful isolation of graphene ten years ago has evoked a rapidly growing scientific interest in the nature of two-dimensional (2D) crystals. A number of different 2D crystals has been produced since then, with properties ranging from…
A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC), which introduces a material with unique optoelectronic properties. Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and…
Graphene and single-wall carbon nanotube (SWCNT) have attracted great attention because of their ultra-high thermal conductivity. However, there are few works exploring the relations of their thermal conductivity quantitatively. The carbon…
Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and stable placement remain scarce. We report here the self-assembly of room-temperature-stable single indium (In)…
We present an ab initio exploration of the phenomena which will become important for freestanding structures of silicon as they are realized on the nanoscale. We find that not only surface but also edge effects are important considerations…
Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…
Carbon atoms can form structures in one, two, and three dimensions due to its unique chemical versatility. In terms of thermal conductivity, carbon polymorphs cover a wide range from very low values with amorphous carbon to very high values…
Recent years witnessed a rapid growth of interest of scientific and engineering communities to thermal properties of materials. Carbon allotropes and derivatives occupy a unique place in terms of their ability to conduct heat. The…