DFT Calculations on Defect Induced and Doped ASiNR for Sensing the COPD Breath Biomarker

COPD is a respiratory disease with a high mortality rate worldwide. The major cause of death in COPD patients is due to late diagnosis. Early detection of COPD is crucial for significantly reducing the risk of death but is challenging to attain. A distinguished way to early diagnosis is by using the nanosensor for sensing the COPD breath biomarkers. For the first time, we report an armchair silicene nanoribbon (ASiNR) as a promising sensing material for the diagnosis of hexanal a COPD breath biomarker. In this present study, the density functional theory (DFT) with Grimme D2 corrected approach was incorporated to observe the ground state electronic properties and adsorption mechanism of hexanal on the pristine, defect induced (D) and B, C, and N-doped ASiNR systems. N-ASiNR systems show the highest adsorption energy value among previously reported works due to the presence of strong covalent interaction, and it does not show recovery at room temperature. The B-ASiNR system with higher charge transfer exhibits large work function change with the fastest recovery at room temperature in 1.81 s. Our results confirms B-doped ASiNR system acts as an efficient reusable work function-based sensor for the early diagnosis of COPD at room temperature. For the first time adsorption studies of the COPD biomarker hexanal on the ASiNR based materials is reported. N-doped ASiNR show highest adsorption energy towards hexanal compared to previous works. B-ASiNR exhibits significant charge transfer through physisorption onto hexanal. B-doped ASiNR exhibit fastest recovery with substantial change in the work function at room temperature. Our results confirms that B-ASiNR has the potential to be an effective and reusable sensor.