Nucleobases adsorption studies on silicane layer: A first-principles investigation

Abstract

The geometric stability of silicane layer (H-Si) is explored using the first-principles investigation. The electronic properties of H-Si are ascertained, and tunable electronic properties of H-Si leads to the application in sequencing the deoxyribonucleic acid (DNA)/riboxy nucleic acid (RNA). The adsorption behavior of DNA/RNA nucleobases on H-Si is explored using Bader charge transfer, adsorption energy, and energy gap. Moreover, there is a significant change in the band structure and density of states of H-Si upon adsorption of nucleobases. We observed that all the nucleobases are physisorbed on H-Si via van der Waals interaction. The adsorption of nucleobases on H-Si is in the order G > C > A = T > U. The findings of the result demonstrate that H-Si can be used to identify the nucleobases, which can be used for DNA/RNA sequencing in medical science and biotechnology.