Detection of nucleobases on borophene nanosheet: A DFT investigation

In this paper, we present a computational study investigating the electronic properties of DNA nucleobases (Adenine, Guanine, Cytosine and Thymine) on χ₃ borophene using a combination of density functional theory (DFT) and non-equilibrium Green's function (NEGF) formalism.The adsorption energy, equilibrium distance, net charge of transfer, and density of states (DOSs) are obtained at different molecule orientations and selective positions.The most stable geometries of DNA molecules on χ₃ borophene are also determined.By using (NEGF) formalism, the electronic transmission and electrical current are calculated separately as a function of applied bias voltage for each nucleobase. We find that attaching this molecule to borophene changes the electrical conductivity.Results indicate the strong potential of borophene in adsorption of the DNA molecules, meaning this two-dimensional material could be a suitable candidate for future DNA sequencing devices.