Interaction of nucleobases with silicon nanowires: A first-principles study

► We investigate nucleobase interactions with a silicon nanowire (SiNW) using DFT. ► The Guanine-SiNW complex experiences the largest binding strength and charge transfer. ► The bonding behavior in nucleobase-SiNW complexes is predominantly electrostatic. ► The biomolecular interactions do not change the intrinsic energy gap of a SiNW.