# Nanoscale Structural and Electronic Properties of Cellulose/Graphene Interfaces

**Authors:** Gustavo H. Silvestre, Felipe Crasto de Lima, Juliana S. Bernardes, Adalberto Fazzio, Roberto H. Miwa  
**arXiv:** [2208.11742](https://arxiv.org/abs/2208.11742)  
**Date:** 2022-08-24  
**Summary page:** https://www.summarizepaper.com/en/paper/2208.11742v1/

## Key points

- Electronic devices based on renewable and sustainable platforms are gaining attention
- Cellulosic substrates, including nanocellulose, have potential for applications in transistors, supercapacitors, and organic solar cells
- Various materials such as metallic particles, conductive polymers, carbon-based particles, and 2D materials like graphene can be integrated into nanocellulose to impart electrical conductivity
- Nanocellulose/graphene interfaces have recently gained interest as a new class of multifunctional hybrid compounds
- First-principles calculations were used to understand the structural and electronic properties of the nCL/G interface at an atomistic level
- The binding energies of both hydrophobic/G (nCL$^{\rm phob}$/G) and hydrophilic/G (nCL$^{\rm phil}$/G) interfaces are primarily dictated by van der Waals interactions
- Structural characterization was carried out using Carbon K-edge X-ray absorption spectra simulations to identify key absorption features of nCL$^{\rm phob}$/G and nCL$^{\rm phil}$/G interfaces
- External agents such as electric field and mechanical strain allow for tunability of the Dirac cone and charge density at the interface which can be used for designing new biodegradable electronic devices based on renewable platforms with excellent mechanical properties, high optical transparency, superior electrical conductivity, and environmental sustainability.

## Summary

The development of electronic devices based on renewable and environmentally sustainable platforms has gained significant attention in recent years. Cellulosic substrates, including nanocellulose, have been explored for many applications, such as transistors, supercapacitors, and organic solar cells. To impart electrical conductivity to cellulose, various materials such as metallic particles, conductive polymers, carbon-based particles, and 2D materials like graphene have been integrated into nanocellulose through different techniques. The combination of nanocellulose and 2D nanomaterials has recently triggered great interest in the scientific community as a new class of multifunctional hybrid compounds. In this context, the present work focuses on the theoretical study of the nanocellulose/graphene interface (nCL/G) based on first-principles calculations. The study aims to understand the structural and electronic properties of the combined system cellulose/functional element at an atomistic level. The binding energies of both hydrophobic/G (nCL$^{\rm phob}$/G) and hydrophilic/G (nCL$^{\rm phil}$/G) interfaces are primarily dictated by van der Waals interactions and are comparable with that of their 2D interface counterparts. The energetic preference of nCL$^{\rm phob}$/G has been reinforced by the inclusion of an aqueous media via the implicit solvation model. Further structural characterization was carried out using a set of simulations of Carbon K-edge X-ray absorption spectra to identify and distinguish key absorption features of nCL$^{\rm phob}$/G and nCL$^{\rm phil}$/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 or accumulation charge density regions are observed. External agents such as electric field and mechanical strain allow for tunability of the Dirac cone and charge density at the interface which can be used for designing new biodegradable electronic devices based on renewable platforms with excellent mechanical properties, high optical transparency, superior electrical conductivity, and environmental sustainability. Overall, this study provides insights into nanoscale structural and electronic properties which can be useful for creating multifunctional hybrid compounds from cellulosic substrates combined with 2D materials like graphene.