Related papers: New Superhard Carbon Phases Between Graphite and D…
Due to the absence of matching carbon atoms at honeycomb centers with carbon atoms in adjacent graphene sheets, theorists predicted that a sliding process is needed to form AA, AB, or ABC stacking when directly converting graphite into sp3…
We present a theoretical study on the behavior under pressure of the two hypothetical C$_{46}$ and Li$_8$C$_{46}$ type-I carbon clathrates in order to bring new informations concerning their synthesis. Using \textit{ab initio} calculations,…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
Artificial diamond is created by exposing graphite to pressures on the order of 10\,GPa and temperatures of about 2000\,K. Here, we provide evidence that the pressure exerted by the tip of an atomic force microscope onto graphene over the…
A series of carbon allotropes with novel optoelectronic and rich topological properties is predicted by systematic first-principles calculations. These fascinating carbon allotropes can be derived by inserting acetylenic linkages…
We unveil the diamondization mechanism of few-layer graphene compressed in the presence of water, providing robust evidence for the pressure-induced formation of 2D diamond. High-pressure Raman spectroscopy provides evidence of a phase…
Understanding the high-pressure behavior of C-H system is of great importance due to its key role in organic, bio-, petroleum and planetary chemistry. We have performed a systematic investigation of the pressure-composition phase diagram of…
We report pure carbon-based superlattices that exhibit direct band gaps and excellent optical absorption and emission properties at the threshold energy. The structures are nearly identical to that of cubic diamond except that defective…
Carbon is likely the most fascinating element of the periodic table because of the diversity of its allotropes stemming from its variable (sp, sp2, and sp3) bonding motifs. Exploration of new forms of carbon has been an eternal theme of…
Band gap energy of an organic molecule can be reduced by intermolecular interaction enhancement, and thus, certain polycyclic aromatic hydrocarbons (PAHs), which are insulators with wide band gaps, are expected to undergo insulator-metal…
Diamond to graphite transformation is a complex kinetically driven process which has been studied under various conditions for its fundamental importance. We report the transformation of diamond embedded ceramic matrix composites during…
After the pioneered experimental works on superlubricity by Martin et al. on MoS2 [1], Hirano et al. on tungsten and silicon [2] and the further confirmation by Dienwiebel et al. on graphite [3], many groups around the word investigated the…
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…
Graphene/silicon heterostructures have attracted tremendous interest as a new platform for diverse electronic and photonic devices such as barristors, solar cells, optical modulators, and chemical sensors. The studies to date largely focus…
$\gamma$-Graphyne is the most symmetric sp2/sp1 allotrope of carbon, which can be viewed as graphene uniformly expanded through insertion of two-carbon acetylenic units between all the aromatic rings. To date, synthesis of bulk…
Novel extended networks of C8, Si8 and silicon carbide Si4C4 are proposed based on crystal chemistry rationale and optimized structures to ground state energies and derived physical properties within the density functional theory (DFT). The…
Built on a realistic multiband tight-binding model, mirror symmetry is used to map a calcium-intercalated bilayer graphene Hamiltonian into two independent single layer graphene-like Hamiltonians with renormalized hopping. The…
A new ultra-hard rhombohedral carbon rh-C4 (or hexagonal h-C12) is reported as derived from 3R graphite through crystal chemistry construction and ground state energy within the density functional theory. An extended hexagonal…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
Due to the lack of two-dimensional silicon-based semiconductors and the fact that most of the components and devices are generated on single-crystal silicon or silicon-based substrates in modern industry, designing two-dimensional…