Tunable Optoelectronic Properties of Triply Bonded Carbon Molecules with Linear and Graphyne Substructures

@article{Rai2017TunableOP,
  title={Tunable Optoelectronic Properties of Triply Bonded Carbon Molecules with Linear and Graphyne Substructures},
  author={Deepak Kumar Rai and Himanshu Chakraborty and Alok Shukla},
  journal={Journal of Physical Chemistry C},
  year={2017}
}
In this paper we present a detailed computational study of the electronic structure and optical properties of triply bonded hydrocarbons with linear and graphyne substructures, with the aim of identifying their potential in optoelectronic device applications. For this reason, we employed a correlated electron methodology based upon the Pariser–Parr–Pople model Hamiltonian, coupled with the configuration interaction (CI) approach, and studied structures containing up to 42 carbon atoms. Our… 
4 Citations

Figures and Tables from this paper

Systematic First Principles Configuration-Interaction Calculations of Linear Optical Absorption Spectra in Silicon Hydrides : Si2H2n (n=1-3).

First principles electron-correlated calculations employing large basis sets to optimize the geometries, and to compute linear optical absorption spectra of various low-lying conformers of silicon hydrides, suggesting the possibility of identifying various conformers based on their optical absorption fingerprints.

Correction to "Systematic First-Principles Configuration-Interaction Calculations of Linear Optical Absorption Spectra in Silicon Hydrides: Si2H2n (n = 1-3)".

First-principles electron-correlated calculations employing large basis sets to optimize the geometries and to compute linear optical absorption spectra of various low-lying conformers of silicon hydrides, suggesting the possibility of identifying various conformers based on their optical absorption fingerprints.

Pariser–Parr–Pople Model Based Configuration-Interaction Study of Linear Optical Absorption in Lower-Symmetry Polycyclic Aromatic Hydrocarbon Molecules

The electronic and optical properties of various polycyclic aromatic hydrocarbons (PAHs) with lower symmetry, namely, benzo[ghi]perylene (C22H12), benzo[a]coronene (C28H14), naphtho[2,3a]coronene (...

Graphynes: an alternative lightweight solution for shock protection

This study provides a fundamental understanding of the deformation and penetration mechanisms of monolayer GY nanosheets under impact, which is crucial in order to facilitate their emerging applications for impact protection.

References

SHOWING 1-10 OF 46 REFERENCES

Graphyne- and Graphdiyne-based Nanoribbons: Density Functional Theory Calculations of Electronic Structures

We report on the configurations and electronic properties of graphyne and graphdiyne nanoribbons with armchair and zigzag edges investigated with first principles calculations. Our results show that

Intrinsic electronic and transport properties of graphyne sheets and nanoribbons.

A comprehensive study of the intrinsic electronic and transport properties of four distinct polymorphs of graphyne (α, β, γ, and 6,6,12-graphynes) and their nanoribbons (GyNRs) using density functional theory coupled with the non-equilibrium Green's function (NEGF) method is reported.

Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet

The elastic, electronic, and optical properties of the 2D graphyne sheet, which consists of hexagonal carbon rings and acetylenic linkages, are investigated from first-principles calculations.

Magnetic and electronic properties of α-graphyne nanoribbons.

The zigzag α-graphyne NRs are found to have magnetic semiconducting ground state with ferromagnetic ordering at each edge and opposite spin orientation between the two edges which strongly depends on the width of the ribbon.

Theory of triplet optical absorption in oligoacenes: from naphthalene to heptacene.

A detailed theory of the triplet states of oligoacenes containing up to seven rings, starting from naphthalene all the way up to heptacene is presented and results on the optical absorption from the first triplet excited state 1(3)B(2u)(+) of these oligomers are presented.

Correlated theory of triplet photoinduced absorption in phenylene-vinylene chains

In this paper, the results of large-scale correlated calculations of the triplet photoinduced-absorption (PA) spectrum of oligomers of poly-(para)phenylenevinylene (PPV) containing up to five phenyl

Theory of linear optical absorption in diamond-shaped graphene quantum dots

In this paper, optical and electronic properties of diamond shaped graphene quantum dots (DQDs) have been studied by employing large-scale electron-correlated calculations. The computations have been

R-graphyne: a new two-dimension carbon allotrope with versatile Dirac-like point in nanoribbons

A novel two-dimensional carbon allotrope, rectangular graphyne (R-graphyne) with tetra-rings and acetylenic linkages, is proposed by first-principles calculations. Although the bulk R-graphyne

Relations between Electronic Absorption Spectra and Spatial Configurations of Conjugated Systems. VI. Triphenylethylene, Tetraphenylethylene and Tolan

The most probable configuration of triphenylethylene as well as that of tetraphenylethylene has been inferred to be the one in which all of the phenyl groups are rotated out of the plane of the

Theoretical studies on graphyne substructures: geometry, aromaticity, and electronic properties of the multiply fused dehydrobenzo[12]annulenes.

The para-conjugation pathway of the bis(phenylethynyl)benzene unit plays a more important role in the determination of the electronic properties of multiply fused DBAs than the meta- and ortho-con jugation pathways.