Electron interference effects on the conductance of Si-encapsulated SWCNTs using DFT

We used density functional theory to study the interface cohesive energy and electronic properties of a chain of Sin-doped (n = 1 − 6) zigzag (6,0) single-wall carbon nanotubes using the van der Waals (vdW) interaction between carbon and silicon atoms. SIESTA, an influential computer code based on the traditional Kohn–Sham self-consistent density functional theory, was used in this study. A Troullier-Martins approach produced the pseudopotentials, representing how valence electrons interact with atomic cores. Compounds with extra endohedrally doped silicon atoms were stable. Also, the negative values of cohesive energy decreased as the quantity of dopants inside the material grew. Both the electronegative potential and the ionisation potential rose. Electrophilicity and chemical potential were calculated. The behaviour of doped zigzag (6,0) SWCNTs was semiconducting, as shown by the widening energy gap.