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Transistors made up of carbon nanotubes CNT have demonstrated excellent current-voltage characteristics which outperform some high-grade silicon-based transistors. A continuously tunable energy barrier across semiconductor interfaces is…
Raman measurements in carbon allotropes are generally associated with the exploration of the vibrational modes. Here, we present a theory of the non-resonant inelastic light scattering accompanied by the excitations of intersubband…
This article reviews the basic theoretical aspects of graphene, a one atom thick allotrope of carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons can be controlled by application of external electric…
Condensed-matter emitters offer enriched cavity quantum electrodynamical effects due to the coupling to external degrees of freedom. In the case of carbon nanotubes a very peculiar coupling between localized excitons and the one-dimensional…
Armchair graphene nanoribbons are a highly promising class of semiconductors for all-carbon nanocircuitry. Here, we present a new perspective on their electronic structure from simple model Hamiltonians and $\textit{ab initio}$…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
A simple empirical model and approach are introduced for calculation of the vibrational spectra of arbitrary single wall carbon nanotubes. Differently from the frequently used force constants description, the model employs only invariant…
The two kinds of carbyne, i.e., cumulene and polyyne, are investigated by the first principles, where the mechanical properties, electronic structure, optical and phonon properties of the two carbynes are calculated. The results on the…
Raman spectroscopy of crystalline/molecular systems is well backed with quantum chemical calculations and group theory, making it a unique characterization tool. For the "intermediate" case of nanoscale systems, however, the use of Raman…
A class of exactly solvable models describing carbon nanotubes in the presence of an external inhomogeneous magnetic field is considered. The framework of the continuum approximation is employed, where the motion of the charge carriers is…
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we…
The phonon spectrum of the high-pressure simple cubic phase of calcium, in the harmonic approx- imation, shows imaginary branches that make it mechanically unstable. In this letter, the phonon spectrum is recalculated using…
We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp/sp$^2$-hybridized carbon atoms. Using density functional theory, we systematically investigate its…
We theoretically estimate the electron-phonon coupling constant lambda for metallic single-walled carbon nanotubes with a diameter of 1.4 nm. The partial electron-phonon coupling constant for the hardest phonon mode is estimated to be about…
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In…
We discuss how excitons can affect the generation of coherent radial breathing modes in ultrafast spectroscopy of single wall carbon nanotubes. Photoexcited excitons can be localized spatially and give rise to a spatially distributed…
A metallic covalently bonded carbon allotrope is predicted via first principles calculations. It is composed of an $sp^3$ carbon framework that acts as a diamond anvil cell by constraining the distance between parallel cis-polyacetylene…
Prompted by recent reports on $\sqrt{3} \times \sqrt{3}$ graphene superlattices with intrinsic inter-valley interactions, we perform first-principles calculations to investigate the electronic properties of periodically nitrogen-doped…
Graphene nanoribbons with sub-nanometer widths are extremely interesting for nanoscale electronics and devices as they combine the unusual transport properties of graphene with the opening of a band gap due to quantum confinement in the…
We report on the transport properties of novel carbon nanostructures made of partially unzipped carbon nanotubes, which can be regarded as a seamless junction of a tube and a nanoribbon. We find that graphene nanoribbons act at certain…