Borospherene-based biomarker for DNA sequencing: a DFT study

Density functional theory and non-equilibrium Green’s function were utilized to explore the feasibility of borospherene (B40) as a biomarker for predicting the sequence of individual nucleobases in a DNA strand. In this context, total and adsorption energies, charge transfer, electron densities, transmission spectra, density of states (DOS), molecular energy spectra, HOMO–LUMO gaps, eigenstates, and current–voltage curve were determined. It is deduced that all DNA nucleobases were physisorbed on the surface of borospherene. On analysis of the transmission spectra and DOS, HOMO-mediated transmission was visualized in all the borospherene-nucleobase molecular junctions. The highest HOMO–LUMO gap was assayed by a borospherene-adenine device. The I–V curve showed a different current curve for all the devices, thus proving that borospherene is a suitable candidate to be explored as a biomarker for determining the sequence of nucleobases in DNA. In addition, negative differential resistance (NDR) is exhibited by the borospherene-cytosine complex, thus opening doors for utilizing it to design advanced electronic nano-devices in the future.