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

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.