Affiliations 

  • 1 Department of Physics, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia. aijaz_bwp27@hotmail.com
  • 2 Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia. rashidahmed@utm.my
  • 3 Research Center for Advanced Materials Science (RCAMS), King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia
  • 4 Department of Physics, Faculty of Science, Universiti Teknologi Malaysia, UTM, Skudai, 81310, Johor, Malaysia
  • 5 Department of Physics, Faculty of Science, King Khalid University, Abha, 61413, P.O. Box 9004, Saudi Arabia
  • 6 Institute of Nano Electronic Engineering, University Malaysia Perlis, 01000, Kangar, Perlis, Malaysia
J Mol Model, 2016 Oct;22(10):248.
PMID: 27683259

Abstract

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".

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.