Investigation of Quantum Conductance in Silicon Nanowire Doped with Boron in the Presence and Absence of (3-Aminopropyl) Triethoxysilane Molecule

Calculations of the band structure and quantum conductance of silicon nanowires (SiNW’s) in different space configurations with and without (3-aminopropyl) triethoxysilane (APTES) in different structures of ordinary and B-doped were investigated using Quantum Espresso and Wannier90 computational codes. By adding 1/27 impurities to the SiNW, the Si-B-Si bond angle at the shell increased by 120.75°, and the bond angle decreased to 107.05° for the core atoms. By adding APTES to the system, the Si–Si–Si bonding angle of the shell atoms increased to 110.12°. The band structure of pure SiNW based on maximally localized Wannier functions in the \(Z - \Gamma - X\) direction in two different energy ranges of − 6 to + 6 eV and − 2 to + 3 eV showed that the transported probability in the \(\Gamma - X\) direction is shallow. In the SiNW-B-doped band structure, nanowire contamination causes a p-type semiconductor in the system corresponding to about 3.8 eV for the energy gap, larger than the normal SiNW of about 0.7 eV. There is also an immense Van-Hoff singularity near the edge of the doped SiNW-B conduction band. In normal nanowires, the energy gap is smaller than that of doped nanowires, and the gap type changes from indirect to direct. In SiNW-doped films, the quantum conductance around the Fermi energy increases. In the SiNW-APTES system, owing to the presence of the APTES molecule, it is observed as a p-type semiconductor, and the conduction region and capacity of Van-Hoff singularities are more intense.