Vibrational frequency and natural bond orbital analysis (NBO) of ZrS2-pentacene (pent-ZrS2) hybrid based on density functional theory (DFT) for organic electronic applications

Abstract

This study present investigation of the vibrational and electronic properties of Zirconium Disulfide-Pentacene (ZrS₂-Pent) hybrid, comparing them to those of bulk pentacene (C₂₂H₁₄) for the design of high performance organic electronic devices. The work was performed base on DFT method within B3LYP and 6-311G basis as contained in the Burai 1.3 version of the Quantum Espresso (QE) software package. The research reveal that, the incorporation of ZrS₂ to pentacene increases intermolecular C-ZrS₂/ZrS₂-C and H-S/S-H attractive interactions and causes reduction in the H-H repulsion. From the vibrational spectra analysis, harmonic vibrational wavenumbers, other bonding features and chemical quantum computations, the hybrid (ZrS₂-Pent) exhibits a prominent vibrational frequency at 3398.786cm^-1 surpassing the 3124.342cm^-1 observed in parent pentacene, indicating enhanced vibrational interactions due to hybridization. Natural Bond Orbital (NBO) analysis indicates a hyperconjugative interaction energy of 69.43 kcal/mol (290.5 kJ/mol) found in the hybrid, compared to 53.2 kcl/mol (222.6 kJ/mol) in pentacene, reflecting stronger donor-acceptor interactions and tight molecular packing arrangement within the hybrid structure. Electronic coupling analysis reveal that the ZrS₂-Pent hybrid possesses hole and electron transfer integrals of 44.540 meV and 38.87 meV respectively, suggesting improved charge transport capabilities. These findings underscore the potential of ZrS₂-Pent hybrid in enhancing charge transport properties, making them promising candidates for advanced organic electronic applications.