First principles investigation on zigzag nanoribbons of X-Nitrides (X=B,Al,Ga) for hydrogen cyanide gas sensor

Abstract

This paper investigates the structural, electronic and transport calculations of varies zigzag nitride nanoribbons using DFT-framework. Based on the binding energy calculations, it is noticed that configuration bare ZXNNR with width 6 is found most structurally stable. The bare ZXNNR exhibits metallic behavior and band gap variation is also observed in pristine ZXNNR in decreasing order as increase in the width. Further, we have calculated the selectivity and recovery time of the considered structures. The highest selectivity is noticed in ZBNNR configuration. The ZGaNNR-HCN‘ configuration has lowest recovery time (56μs).The configuration ZGaNNR shows strong potential towards designing of low power and extremely fast hydrogen cyanide gas sensor applications. Present findings show that adsorption of HCN molecule can be sensed by current passing through the nanoribbons.