Bashi M, Aliabad Hossein Asghar Rahnamaye, Samsami M
Department of Physics, Hakim Sabzevari University, 96179-76487, Sabzevar, Iran.
J Mol Model. 2021 Sep 1;27(9):274. doi: 10.1007/s00894-021-04890-2.
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 CHN pyridine and CHNS pyrrole. Electronic band gaps of CHN pyridine and CHNS 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 CHNS and 5-7.7 eV for CHN. 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-AlO making the material more effective to use in new optical devices.
采用修正的贝克-约翰逊交换（mBJ）势加广义梯度近似（GGA）关联来计算CHN吡啶和CHNS吡咯的光电性质。通过能带结构光谱确定CHN吡啶和CHNS吡咯的电子带隙分别为4.65 eV和3.41 eV。根据佩恩模型，沿x方向带隙值与静态介电常数呈反比关系。态密度光谱表明S原子的p态在光谱中起关键作用。在折射率光谱中，对于CHNS，在3.9 - 4.7 eV的窄能量范围内，材料性质从线性变为具有超光速性质的非线性；对于CHN，在5 - 7.7 eV范围内。计算了柯西参数，并将预测值扩展到紫外和可见光区域。获得的等离子体能量与合适的光学材料如α - AlO密切相关，使得该材料在新型光学器件中的应用更有效。
