Tellurene based biosensor for detecting DNA/RNA nucleobases and amino acids: A theoretical insight

[Display omitted] •The calculated results show tellurene has great potential in DNA sequencing.•Tellurene exhibits more excellent sensing performance to TYR, PHE and TRP than to HIS.•An orbital hybridization occurs between biomolecule and monolayer tellurene. We theoretically explored the possibility of monolayer tellurene detecting nucleobases and amino acids by means of first-principles calculation. The obvious differences of adsorption energy between nucleobases indicate that monolayer tellurene can be used for DNA sequencing. The order of adsorption strength is G > A > C > T > U. Moreover, monolayer tellurene exhibits more excellent sensing performance to TYR, PHE and TRP than to HIS, which means that tellurene can be used for detecting amino acids. Besides, we explored the adsorption mechanism of nucleobases and amino acids on tellurene by ELF, which demonstrate nucleobases and amino acids are all physically adsorbed on tellurene. The calculated results of PDOS show that orbital hybridization is the primary cause of charge transfer between each biomolecule and monolayer tellurene. Furthermore, the results of absorption coefficient and refractive index further prove that tellurene can detect nucleobases and amino acids. Therefore, we conclude that monolayer tellurene can be a promising candidate for biosensor to detect nucleobases and amino acids.