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|Title: ||Structural and Electronic properties of PVK/C60 Nanoheterostructure interfaces- A DFT Approach|
|Authors: ||Elloh, V.W.|
Mishra, Abhishek K.
|Issue Date: ||2020|
|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.|
|Description: ||This article is published in Elsevier and also available at https://doi.org/10.1016/j.surfin.2020.100556|
|Appears in Collections:||College of Science|
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