First‐Principles Investigation of Antimonene Nanoribbons for Sensing Toxic NO₂ Gas

Abstract

Herein, based on density functional theory (DFT) calculations, the antimonene nanoribbons (SbNRs) are systematically investigated to gauge their potential for plausible NO2 sensors. The outcomes suggest that the adsorbed NO2 molecule forms a strong chemical bond with zigzag SbNR (ZSbNR) and armchair SbNR (ASbNR). Also, it is unveiled that each configuration of NO2 adsorption on SbNR is energetically favorable, with O2NZSbNRH and O2NHASbNRHO2N considered as most stable adsorption configuration. NO2 molecule acts as a strong charge acceptor and exhibits reasonable adsorption energy. The electronic structure calculations reflect the transformation of narrow to wide bandgap semiconductors upon adsorption. The obtained transport properties feature the profound change in current magnitude in both ZSbNR and ASbNR after NO2 adsorption. Present findings indicate that ZSbNR and ASbNR are highly selective to detect the presence of NO2 molecules against atmospheric gases.

Arsenic Monolayers Formed by Zero-Dimensional Tetrahedral Clusters and One-Dimensional Armchair Nanochains

“…Similarly, antimonene NRs have been successfully grown by MBE on sapphire(0001) and Ag(111) surfaces , and by plasma-assisted process on InSb . It is interesting to find that the edge structures of antimonene NRs can dramatically affect their physical properties, , which can be modulated by electric field − and gas molecular adsorption, demonstrating great potential applications in nanoelectronics and toxic gas sensors. Arsenic belongs to the same group of chemical elements and serves as the main raw material for many arsenide semiconductors.…”