Janus PdSTe nanosheet as promising contender for detection of volatile organic compounds (VOCs) in human breath: A first principles investigation

Abstract

Using the density functional theory and nonequilibrium Green’s function formalism, recent work report brings the interaction between the two-dimensional (2D) Janus PdSTe nanosheet and volatile organic compounds (VOCs) (i.e., acetone, ethanol, methanol, and propanol) to investigate the latent application of Janus PdSTe for excellent performance of VOCs sensors used for human breath analysis. The pristine Janus PdSTe monolayer is semiconducting with band gap of 0.32 eV, having the valence band maxima (VBM) at the Γ-point while, conduction band minima (CBM) at k-point in the Brillouin zone. The adsorption energies are revealed that all the targeted VOCs molecule are physiosorbed on the Janus PdSTe monolayer. We found that the acetone has greater sensitivity compare to other considered VOCs. To check the sensing mechanism of VOCs, the Mulliken charge transfer (CT), interaction distance and type of adsorption were analyzed. The calculated Mulliken charge is also reveals that the stronger electron exchange interation between ethanol and Janus PdSTe monolayer. Simultaneously, the I-V relation for before and after adsorption of VOCs molecules were also obtained using the Green’s function (NEGF) for experimental set up. Finally, our outcome indicates that Janus PdSTe monolayer is a potential and feasible candidate for aformentioned VOCs sensors for applications in room temperature breath analysis of VOCs.