Study of Adsorption Behaviour of Nucleobases on Si and P doped WSe2: DFT Approach

Our study is based on the study of interaction between the nucleobase and Si and P doped WSe2 using the first principle calculation. The nucleobases used to study the adsorption properties are Adenine (A) and Cytosine (C). The adsorption energy (E
ab
) for different nucleobases was larger for P-WSe
2
than Si-WSe
2
. The adsorption energy of stable P-WSe
2
was -4.16eV and -3.79eV for A and C, respectively. This suggested the strong interaction between them. The band gap and density of state (DOS) were calculated to understand the electrical behaviour during the interaction. The band gap also decreased after interaction with C and A. Recovery time of Si-WSe
2
was longer as compared to P-WSe
2
. P-WSe
2
has the shortest recovery time of 2.5×10
^-65
sec for A molecule. All these results suggested that Si-WSe
2
could be used as a sensing material to detect biomolecules. Also, potential of Si-WSe
2
and P-WSe
2
in distinguishing nucleobase types could be explored further for their use as a biosensing substrate in DNA sequencing.