Electron transport in NH3/NO2 sensed buckled antimonene

The structural and electronic properties of buckled antimonene have been analysed using density functional theory based ab-initio approach. Geometrical parameters in terms of bond length and bond angle are found close to the single ruffle mono-layer of rhombohedral antimony. Inter-frontier orbital analyses suggest localization of lone pair electrons at each atomic centre. Phonon dispersion along with high symmetry point of Brillouin zone does not signify any soft mode. With an electronic band gap of 1.8eV, the quasi-2D nano-surface has been further explored for NH3/NO2 molecules sensing and qualities of interaction between NH3/NO2 gas and antimonene scrutinized in terms of electronic charges transfer. A current-voltage characteristic has also been analysed, using Non Equilibrium Green's function (NEGF), for antimonene, in presence of incoming NH3/NO2 molecules. •2D Monolayer of Antimonene in buckled phase has been explored as gas sensor.•DFT based analysis confirms the buckled antimonene as an indirect band-gap semiconductor.•The quasi-2D surface shows relatively better affinity for NO2 against NH3.•Current- Voltage analysis for NH3/NO2 adsorbed antimonene confirms its sensing ability.