Open AccessStructure simulation and study of electronic and dielectric properties of unfluorinated and fluorinated C-Nitrile derivative
Author(s) -
Arakesha Ms,
Fazil Ahamed,
Ravi Hr,
Sreepad Hr
Publication year - 2019
Publication title -
international journal of petrochemical science and engineering
Language(s) - English
Resource type - Journals
ISSN - 2475-5559
DOI - 10.15406/ipcse.2019.04.00105
Subject(s) - dielectric , band gap , nitrile , density functional theory , computational chemistry , triclinic crystal system , materials science , electronic structure , derivative (finance) , chemistry , crystallography , crystal structure , organic chemistry , optoelectronics , financial economics , economics
First-principles calculations based on Density Functional Theory have been done on the technologically important organic material C-Nitrile derivative 3-hydroxy-1,2,3-trimethyl-cyclohexane carbonitrile [C10H17NO]. The triclinic structure of the material has been simulated and the structural parameters are found to be a=6.144Å, b=8.107Å, c=6.163Å, =111.81, =105.69, =109.24. After fluorination the structural parameters are found to be a=6.722Å, b=8.335Å, c=6.645Å, =115.09, =99.19, =112.99. Electron Density of States (EDOS) has been computed in the material using the Electronic structure calculation code of Quantum-Espresso which gives a Band gap of 4.4 eV. After fluorination the Band gap is found to be 4.2 eV. The value of dielectric constant in the material comes out to be 2.28, 2.52 and 2.26 along x, y and z axes respectively and the average value comes out to be 2.35. After fluorination the dielectric constant of the compound comes out to be 2.11, 2.28 and 2.05 along x, y and z axes respectively and the average value comes out to be 2.15. The computed phonon modes range from 335−1 to 2802−1. After fluorination the phonon modes range from 245−1 to 3125−1. Present study is clearly indicating that this material is having the band gap and dielectric constant exhibited by organic semiconducting materials and NLO materials.