Computational study of the water-driven graphene wrinkle life-cycle towards applications in flexible electronics

Document Type

Article

Publication Date

12-1-2020

Abstract

The ubiquitous presence of wrinkles in two-dimensional materials alters their properties significantly. It is observed that during the growth process of graphene, water molecules, sourced from ambient humidity or transferred method used, can get diffused in between graphene and the substrate. The water diffusion causes/assists wrinkle formation in graphene, which influences its properties. The diffused water eventually dries, altering the geometrical parameters and properties of wrinkled graphene nanoribbons. Our study reveals that the initially distributed wrinkles tend to coalesce to form a localized wrinkle whose configuration depends on the initial wrinkle geometry and the quantity of the diffused water. The movement of the localized wrinkle is categorized into three modes—bending, buckling, and sliding. The sliding mode is characterized in terms of velocity as a function of diffused water quantity. Direct bandgap increases linearly with the initial angle except the highest angle considered (21°), which can be attributed to the electron tunneling effect observed in the orbital analysis. The system becomes stable with an increase in the initial angle of wrinkle as observed from the potential energy plots extracted from MD trajectories and confirmed with the DOS plot. The maximum stress generated is less than the plastic limit of the graphene.

Identifier

85087826275 (Scopus)

Publication Title

Scientific Reports

External Full Text Location

https://doi.org/10.1038/s41598-020-68080-5

e-ISSN

20452322

PubMed ID

32647172

Issue

1

Volume

10

Grant

ECCS-1104870

Fund Ref

Nanjing Institute of Technology

This document is currently not available here.

Share

COinS