Nanoscale structural and electronic properties of cellulose/graphene interfaces. Issue 2 (15th December 2022)

• Record Type: Journal Article
• Authors: Silvestre, G. H.; de Lima, F. Crasto; Bernardes, J. S.; Fazzio, A.; Miwa, R. H.
• Is Part Of: Physical chemistry chemical physics. Volume 25:Issue 2(2023)
• Page Start: 1161
• Page End: 1168
• Publication Date: 2022-12-15
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d2cp04146d
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element. Abstract : The development of electronic devices based on the functionalization of (nano)cellulose platforms relies upon an atomistic understanding of the structural and electronic properties of a combined system, cellulose/functional element. In this work, we present a theoretical study of the nanocellulose/graphene interfaces (nCL/G) based on first-principles calculations. We find that the binding energies of both hydrophobic/G (nCL phob /G) and hydrophilic/G (nCL phil /G) interfaces are primarily dictated by the van der Waals interactions, and are comparable with those of their 2D interface counterparts. We verify that the energetic preference of nCL phob /G has been reinforced by the inclusion of an aqueous medium via an implicit solvation model. Further structural characterization was carried out using a set of simulations of the carbon K-edge X-ray absorption spectra to identify and distinguish the key absorption features of the nCL phob /G and nCL phil /G interfaces. The electronic structure calculations reveal that the linear energy bands of graphene lie in the band gap of the nCL sheet, while depletion/accumulation charge density regions are observed. We show that external agents, i.e., electric field and mechanical strain, allow for tunability of the Dirac cone and charge density at the interface. The control/maintenance of the Dirac cone states in nCL/G is an important feature for the development of electronic devices based on cellulosic platforms.