Chemiresistive β-Tellurene nanosheets for detecting 2-Butanone and 2-Pentanone - a first-principles study

Abstract

The applicability of β-Tellurene Nanosheet as a chemi-resistive sensor to discern the presence of 2-Butanone and 2-Pentanone (Hazardous air pollutants), which are emitted into the atmosphere from solid waste and landfills are examined in the present research using the density functional theory approach. The stable demeanour of the base two-dimensional nanomaterial (2D-NM), β-Tellurene nanosheet is verified with regard to cohesive formation energy (-3.468 eV per atom) and phonon band spectrum, which shows no imaginary frequencies. Further, the target vapours – 2-Butanone and 2-Pentanone are made to adsorb on the base 2D-NM through two distinct positions (bridge and hollow). The electronic attributes for the pristine β-Tellurene nanosheet and target vapours adsorbed base 2D-NM namely, the Band structure, Projected density of states spectrum, Electron difference density, and Crystal Orbital Hamilton Population analysis are estimated. Moreover, the sensing properties of the target vapours on the base 2D-NM such as the adsorption energy, Bader charge transfer, and average energy gap modification are computed and scrutinised. The noble results like the weak adsorption energy, notable Bader charge transfer, and desirable average energy gap modification recommend the utility of β-Tellurene as a two-probe chemi-resistive sensor with a desirable sensing response towards 2-Butanone and 2-Pentanone.