Electronic structures of semiconducting double-walled carbon nanotubes: Important effect of interlay interaction

Electronic structures of zigzag (7, 0) @ (15, 0), (7, 0) @ (18, 0), (8, 0) @ (16, 0) and chiral (4, 2) @ (10, 5) double-walled carbon nanotubes (DWNTs) are investigated by using first-principle calculations. The π and π* states of the inner (7, 0) and (4, 2) single-walled carbon nanotubes (SWNTs) exhibit a larger downward shift with respect to those of the outer (15, 0), (18, 0) and (10, 5) SWNTs. Notably, in (7, 0) @ (15, 0), (8, 0) @ (16, 0) and (4, 2) @ (10, 5) DWNTs, the interlayer π–π stacking interaction causes a significant band reconstruction of the inner SWNT.