Structural stability and electronic characteristics of cellulose nanowires on graphene-like systems

Highlights: • Adsorption of cellulose chains on graphene and boron-nitride sheets are investigated. • Stable conformations demonstrate the possibilities of creating bio-conducting materials. • Increase in conductivity of the combined systems compared to the biopolymer is evident. • Fermi level shift corroborates the interaction of cellulose with the 2D sheets. The adsorption of two kinds of cellulose chains on graphene and boron-nitride (insulating and semi-conducting) sheets were studied using first principles density-functional theory calculations. The effect of adsorption was analyzed in terms of the binding energy, band-structure, density of states, charge density differences and current behavior. The stable conformations demonstrate the possibilities of creating bio-conducting materials important for various applications utilizing cellulose, one of the most abundant biopolymers in nature. The charge-density differences reveal the charge accumulation on the atoms of the substrates/cellulose depending on the type of atom. Moreover, the increase in conductivity of the combined systems compared to the biopolymer as is evident from the current vs bias voltage study indicates the conducting nature of the systems.