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

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Abstract

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.

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Acknowledgements

We thank Prof. P. Blaha from the Vienna University of Technology, Austria, for their help in the use of the WIEN2k package.

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Authors and Affiliations

  1. Department of Physics, Hakim Sabzevari University, 96179–76487, Sabzevar, Iran

    M. Bashi, Hossein Asghar Rahnamaye Aliabad & M. Samsami

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  1. M. Bashi
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  2. Hossein Asghar Rahnamaye Aliabad
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  3. M. Samsami
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Contributions

All authors read and approved the final manuscript. M. Bashi performed the computations by using the WIEN2k software. H. A. Rahnamaye Aliabad supervised the findings of this work and wrote the manuscript. M. Samsami performed formal analysis, writing, reviewing, and editing.

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Correspondence to Hossein Asghar Rahnamaye Aliabad.

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Bashi, M., Aliabad, H.A.R. & Samsami, M. Comparative studies of C7H10N2 pyridine and C7H10N2S pyrrole for optoelectronic applications by mBJ approach. J Mol Model 27, 274 (2021). https://doi.org/10.1007/s00894-021-04890-2

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