Investigation of the Electrical Conductivity of Pernigranilin with Carbon Monoxide and Nitrogen Monoxide Doping

Abstract

In a wide range from electronic elements to solar panel systems, organic semiconductors seem to replace silicon-based structures. Aim: The aim of this research is to examine the electrical conductivity properties of pernigraniline, which has insulating properties, by doping. Methodology: For this purpose, geometry and energy optimization were performed with the MMFF94 algorithm by forming a 4-ringed pernigraniline molecule in a unit cell with Avogadro. After producing the crystallographic information file for the 4-ringed pernigraniline molecule optimized with the Burai program, (1) vc-relax, (2) self-consistent field, and (3) band optimization was performed, respectively, using the Quantum Espresso program. Numerical calculations regarding the current state of the 4-ringed pernigraniline were performed in TÜB?TAK Ulakbim, High Performance and Grid Computation Center (TRUBA resources). The numerical calculations reported in this paper were partially performed at TUBITAK Ulakbim, High Performance and Grid Computing Center (TRUBA resources). Findings: LUMO -2.9479 eV, Homo -1.7895 eV, Fermi -2.3737 eV and Band Gap 1.1584 eV were obtained for Pani-PB. In addition, -2.1792 eV for Fermi energy, -2.4692 eV for LUMO level, -1.8768 eV for Homo level and 0.5924 eV for bad gap were found for Pani PB-CO dopped, respectively. By performing similar procedures, Fermi energy -2.0175 eV, LUMO -2.1085eV, HOMO -1.9263 eV and band gap 0.1822 eV for PANI PB-NO dopped, respectively. Result: According to the results obtained, the semiconducting property of pernigraniline material resulting from doping with NO gave better results than doping with CO.