CO Adsorption on In-groupV Zig-Zag Nanowires: First Principles Analysis

The present work focuses on the first principle analysis of zig-zag nanowires of In-V (N, P, As, Sb) compounds and their possible application for Carbon Monoxide (CO) gas sensing using Density Functional Theory (DFT) based computational approach. Structural analysis revealed the proportional variation of bond lengths and inversely proportional variation of binding energies and bond angles with increasing atomic number of the groupV element in the compound nanowires. The analysis of electronic properties illustrated the direct band gap nature of the nanowires, where band gap decreases with increasing atomic number of groupV element. The stable structures of In-V zig-zag nanowires are exposed to CO molecule and analyzed the variations in the electronic properties with help of band structures and Mulliken charge populations. The analysis revealed excellent variation in the electronic properties of the zig-zag nanowires, with In As nanowire showing highest variation in band gap.