Tuning Electronic Structures of BN and C Double‐Wall Hetero‐Nanotubes

Abstract

First principle calculations based on density functional theory with the generalized gradient approximation were carried out to investigate the energetic and electronic properties of carbon and boron nitride double-wall hetero-nanotubes (C/BN-DWHNTs) with different chirality and size, including an armchair (n,n) carbon nanotube (CNT) enclosed in (m,m) boron nitride nanotube (BNNT) and a zigzag (n, 0) CNT enclosed in (m, 0) BNNT. The electronic structure of these DWHNTs under a transverse electric field was also investigated. The ability to tune the band gap with changing the intertube distance (di) and imposing an external electric field (F) of zigzag DWHNTs provides the possibility for future electronic and electrooptic nanodevice applications.

The Exchange-Correlation Effects on the Electronic Bands of Hybrid Armchair Single-Walled Carbon Boron Nitride Nanostructure

“…The result obtained with PBE is close to the value of 2.00 eV experimental value [30]. This value of band gap makes the CBNNT behave as a semi-metal with a tunable direct band gap [31], a property that can be applied in LED, spintronic, electronic, Schottky devices, and photonics devices with tunable band structures [32].…”