Inquest for the interaction of canonical and non-canonical DNA/RNA bases with ternary based 2D Si2BN and doped Si2BN for biosensing applications.

Density functional theory (DFT) is invoked to investigate the interaction between the canonical (CN) and non-canonical (NC) bases with pristine Si2BN (Si2BN) and Phosphorous-doped Si2BN (P-dop-Si2BN) sheets. Inquest for the better sensing substrate is decided through the adsorption energy calculation which reveals that doping of phosphorous atom enhances the adsorption strength of AT (-83.74 kcal/mol) AU (-82.77 kcal/mol) and GC (-96.36 kcal/mol) base pairs. The CN and NC bases have higher adsorption energy than the previous reported values which concludes that the P-dop-Si2BN sheet will be optimal substrate to sense the bases. Meanwhile, the selected CN and NC (except hypoxanthine) bases interact with sheet in parallel manner which infers the π-π interaction with Si2BN and P-dop-Si2BN sheets. The energy gap variation (ΔEg%) of the P-dop-Si2BN complexes has a noticeable change, ranging from -24.75 to -197.28% which thrust the sensitivity of the P-dop-Si2BN sheet over the detection of CN and NC bases. The natural population analysis (NPA) and electron density difference map (EDDM) confirms that charges are transferred from CN and NC bases to Si2BN and P-dop-Si2BN sheet. The optical property of the P-dop-Si2BN complexes reveals that the noticeable red and blue shift in the visible and near-infrared regions (778 nm to 1143 nm) has been observed. Therefore, the above results conclude that the P-dop-Si2BN sheet plays a potential candidate to detect the CN and NC bases which contribute to the development of biosensors and DNA/RNA sequencing devices.Communicated by Ramaswamy H. Sarma.