Energetics and electronic structures of single walled carbon nanotubes encapsulated in boron nitride nanotubes

Abstract

Using the density functional theory, energetics and electronic structures of single walled carbon nanotube (CNT) encapsulated in boron nitride nanotube (BNNT) are investigated.Cohesive energy of CNT inside BNNT depends on the spacing between them and on their mutual arrangement.Band gap of CNT encapsulated in BNNT is modulated by about tens of meV, when they have AB stacking arrangement where B atoms are located as close as to C atoms, indicating that BNNT effectively affects the tensile strain onto CNT.Carrier accumulation into CNT occurs under external electric field, where BNNT acts as the gate insulator surrounding CNT.