A DFT Study on Zirconium Disulfide-pentacene (ZrS2-PENT) Hybrid: Molecular and Electronic Properties Investigation for Organic Electronic Application

Abstract

The aim of this research is to establish the most stable structure of pentacene by forming hybrid with Zirconium-Disulfide (ZrS2) for organic electronic applications. We have investigated improvements in stability and delocalization of this material. The research is purely computational, started with the geometry optimization of the modified structure, which was performed by applying DFT with the B3LYP Exchange-Correlation functional and the 6-311G basis set as contained in the Burai 1.3 version of the Quantum Espresso software package. Then proceeded with the calculations of the electronic properties. The results obtained from the optimized parameters (bond length and bond angles) shows that the shortest bond length and smallest bond angle ware found in ZrS2-PENT formed at B3LYP/6-311G level of theory at atomic position R(2,3) and atomic orientation A(2,3,4) with values of 1.345 Å and 117.4560 respectively. The short bond length and small bond angle indicates changes in the molecular orientations and electronic properties. The calculations for the chemical indices, HOMO and LUMO energies, bandwidth and energy gap for Pentacene molecules and ZrS2-PENT hybrid were also done with the commonly used B3LYP (XC) functional for which the values of HOMO-LUMO gap was found to be1.82 eV. The HOMO and LUMO bandwidth ware found to be 0.69 eV and 0.78eV respectively which are significantly less than those obtained for the bulk pentacene and are in good agreement with the experimental values. The values for Ionization Potential and Electron Affinities were found to be 5.58 eV and 3.76 eV respectively. Also, the values computed for electronegativity, hardness, softness and electrophilic index were found to be 5.5155 eV,4.6045 eV,0.2998 eV and 4.3726 eV respectively which shows greater improvement. The results obtained may pave the way towards the development of new materials that could be implemented for the designing of durable and enhanced performance organic electronic devices.