Related papers: Electronic dynamics in long linear and cyclic poly…

Two-mode valence electron configuration of carbon atoms lays the foundation of the unique two-mode amorphous state of the monoatomic carbon solid. From the fundamentals of solid-state physics, sp$^3$ and sp$^2$ amorphous carbons are two…

The vibrational properties of a series of push-pull polyynes have been studied by infrared and Raman spectroscopy. The simultaneous activation of a strong infrared and Raman mode, i.e. the collective vibration of CC bonds of the sp carbon…

We study the electronic properties of coupled parallel Polyyne chains in a couple of symmetric stacking arrangements, namely the AA stacking and the stacking AB, with the single and triple carbon bonds of one chain aligned (AA) and…

Electronic decoherence processes in trans-polyacetylene oligomers are considered by explicitly computing the time dependent molecular polarization from the coupled dynamics of electronic and vibrational degrees of freedom in a mean-field…

In this work a systematic approach to the search for all-$sp^2$ bonded carbon allotropes with low density is presented. In particular, we obtain a number of novel energetically stable crystal structures, whose arrangement is closely related…

Electron-electron interactions in general lead to both ground state and excited state confinement. We show, however, that in phenyl-substituted polyacetylenes electron-electron interactions cause enhanced delocalization of quasiparticles in…

We have investigated polyyne and cumulene prototypes based on the density-functional theory. Our independent-particle spectra show that the various carbynes can be distinguished by optical properties comparing the low-energy spectral…

Combining strong electron correlations [1-4] and nontrivial electronic topology [5] holds great promise for discovery. So far, this regime has been rarely accessed and systematic studies are much needed to advance the field. Here we…

In recent years there has been a growing interest in sp-carbon chains as possible novel nanostructures. An example of sp-carbon chains are the so-called polyynes, characterized by the alternation of single and triple bonds that can be…

We develop the tight-binding model to study electronic and optical properties of graphane. The strong sp3 chemical bondings among the carbon and hydrogen atoms induce a special band structure and thus lead to the rich optical excitations.…

Electron-electron interactions in topological p-n junctions consisting of vertically stacked topological insulators are investigated. n-type Bi2Te3 and p-type Sb2Te3 of varying relative thicknesses are deposited using molecular beam epitaxy…

Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…

Search for one dimensional (1D) van der Waals materials has become an urgent need to meet the demand as building blocks for high performance, miniaturized, lightweight device applications. Polyyne, a 1D atomic chain of carbon is the…

Graphdiyne, atomically-thin 2D carbon nanostructure based on sp-sp2 hybridization, is an appealing system potentially showing outstanding mechanical and optoelectronic properties. Surface-catalyzed coupling of halogenated sp-carbon-based…

Using a four-band Hamiltonian, we study the phase boundary of spin-polarized-current state (SPCS) of interacting electrons in bilayer graphene. The model of spin-polarized-current state has previously been shown to resolve a number of…

This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in…

Nonlinear vibrations in strained monoatomic carbon chains are studied with the aid of ab initio methods based on the density functional theory. An unexpected phenomenon of structural transformation at the atomic level above a certain value…

Graphene is a promising material for the development of applications in nanoelectronic devices, but the lack of a band gap necessitates the search for ways to tune its electronic properties. In addition to doping, defects, and nanoribbons,…

Controllable topological phase transitions are appealing as they allow for tunable single particle electronic properties. Here, by using state-of-the-art manybody perturbation theory techniques, we show that the topological $Z_2$ phase…

A structurally stable carbon allotrope with plentiful topological properties is predicted by means of first-principles calculations. This novel carbon allotrope possesses the simple space group C2/m, and contains simultaneously sp, sp2 and…