Chaudhry Aijaz Rasool, Ahmed R, Irfan Ahmad, Mohamad Mazmira, Muhammad Shabbir, Ul Haq Bakhtiar, Al-Sehemi Abdullah G, Al-Douri Y
Department of Physics, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia.
Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia.
J Mol Model. 2016 Oct;22(10):248. doi: 10.1007/s00894-016-3121-y. Epub 2016 Sep 29.
Some important optoelectronic properties of naphtho[2,1-b:6,5-b']difuran (DPNDF) and its two derivatives have been limelighted by applying the density functional theory (DFT). Due to their low cost, high stability and earth abundance, the DPNDF and its derivatives are considered as potential organic semiconductor materials for their optoelectronics applications. Highly proficient derivatives are obtained systematically by attaching -CN (cyanide) to DPNDF at various sites. Our calculations indicate that DPNDF has a wide and direct band gap with an energy gap of 3.157 eV. Whereas the band gaps of its derivatives are found to be decreased by 88 meV for derivative "a" and 300 meV for derivative "b" as a consequence of p orbitals present in C and N atoms in derivative structures. The narrowing of the energy gap and density of states for the derivatives of DPNDF in the present investigation suggest that energy gap can be engineered for desirable optoelectronic applications via derivatives designing. Furthermore, their obtained results for optical parameters such as the dielectric and conductivity functions, reflectivity, refractive index, and the extinction coefficients endorses their aptness for optoelectronic applications. Graphical Abstract Real part of dielectric function for derivative "b".
通过应用密度泛函理论（DFT），萘并[2,1 - b:6,5 - b']二呋喃（DPNDF）及其两种衍生物的一些重要光电特性得以凸显。由于其低成本、高稳定性和丰富的地球储量，DPNDF及其衍生物被视为用于光电子应用的潜在有机半导体材料。通过在不同位点将 - CN（氰基）连接到DPNDF上，系统地获得了高效衍生物。我们的计算表明，DPNDF具有宽且直接的带隙，能隙为3.157电子伏特。而其衍生物的带隙，由于衍生物结构中C和N原子存在p轨道，发现衍生物“a”的带隙降低了88毫电子伏特，衍生物“b”的带隙降低了300毫电子伏特。本研究中DPNDF衍生物的能隙变窄和态密度表明，可以通过衍生物设计来调控能隙以实现理想的光电子应用。此外，它们在光学参数如介电函数和电导率函数、反射率、折射率以及消光系数方面获得的结果，证实了它们适用于光电子应用。图形摘要 衍生物“b”的介电函数实部。
