# 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

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

- Physics, ChemistryThe journal of physical chemistry. A
- 2019

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)".

- Physics, ChemistryThe journal of physical chemistry. A
- 2019

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

- ChemistryThe Journal of Physical Chemistry C
- 2020

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

- PhysicsBeilstein journal of nanotechnology
- 2019

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.

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