Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach.

Autor: Bashi, M., Aliabad, Hossein Asghar Rahnamaye, Samsami, M.
Předmět:
Zdroj: Journal of Molecular Modeling; Sep2021, Vol. 27 Issue 9, p1-10, 10p
Abstrakt: The modified Becke-Johnson exchange (mBJ) potential plus the generalized gradient approximation (GGA) correlation are used for the calculation of the optoelectronic properties of the C7H10N2 pyridine and C7H10N2S pyrrole. Electronic band gaps of C7H10N2 pyridine and C7H10N2S pyrrole have been determined to be 4.65 eV and 3.41 eV by band structure spectra, respectively. According to the Penn model, there is an inverse relationship between the band gap value and static dielectric constant along the x-direction. The density of states spectra shows that the p state of S atoms plays a key role in the optical spectra. In the refractive index spectra, the nature of materials changes from linear to nonlinear with superluminal nature in a narrow energy range of 3.9–4.7 eV for C7H10N2S and 5–7.7 eV for C7H10N2. Cauchy parameters are calculated and predicted values are extended in the UV (ultraviolet) and visible regions. Obtained plasmon energies are in close agreement with suitable optical materials such as α-Al2O3 making the material more effective to use in new optical devices. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index
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