Structural and Electronic properties of PVK/C60 Nanoheterostructure interfaces- A DFT Approach

Abstract

This work seeks to investigate total-energy electronic structure calculation based on density functional theory in the framework of both local density approximations (LDA) and generalized gradient approximation using Perdew, Burke and Ernzerhof (GGA-PBE) form of exchange-correlation with Grimme van der Waals (vdW) correction. Structural and electronic properties as well as density of states of the new class of poly(9-vinylcarbazole)/C60 (PVK/C60) nanoheterostructures were explored. Three different structural PVK/C60 models were examined and were found to exhibit direct semiconducting behavior base on the two exchange-correlation functionals used, (GGA-PBE & LDA-PZ). The band-gaps calculated with the GGA pseudopotential are 1.276, 1.117 and 0.893 eV, whereas that of the LDA pseudopotentials are, 1.198, 1.010 and 0.749 eV respectively on the three different structural PVK/C60 models. We noted that these bandgaps of the nanoheterostructures can be deliberately tuned leading to promising potential applications in optoelectronics, biomechanics, nanoelectronics, nanoelectro mechanical systems (NEMS), spintronics, opto-electronics and photonic devices manufacturing industry. The calculated structural lattice parameters are in excellent agreement with available experimental data.