Stability, electronic structures and transport properties of armchair (10, 10) BN/C nanotubes

Using the first-principle calculations, the stability and electronic properties of two novel types of four-segment armchair (10, 10) BN/C hybrid nanotubes ((BN)5C5(BN)5C5NT and (BN)5C5(NB)5C5NT) as well as two-segment armchair (10, 10) BN/C hybrid nanotubes ((BN20−nCnNTs(BN20−nCnNTs) are systematically investigated. When n   increases from 1 to 4, the band gap of (BN)20−nCnNTs(BN)20−nCnNTs gradually decreases to a narrow one. When 4≤n≤174≤n≤17, the electronic structure of carbon segment in (BN)20−nCnNTs(BN)20−nCnNTs behaves as zigzag graphene nanoribbons whose band gap is modulated by an inherent electric field of the BN segment. ZGNR-like segments in (BN)5C5(BN)5C5NT and (BN)5C5(NB)5C5NT behave as narrow gap semiconductor and metal, respectively, due to their different chemical environment. Moreover, the (BN)5C5(NB)5C5NT can separate electron and hole carriers, indicating its potential application in solar cell materials. Obvious transport enhancement around the Fermi level is found in the four-segment nanotubes, especially a 6G0 transmission peak in the metallic (BN)5C5(NB)5C5NT.

Graphical abstractStructural diagram of four-segment (BN)5C5(NB)5C5NT and its typical two-probe system. The band structures and transport spectra of (BN)5C5(NB)5C5NT are shown in upper and lower panels.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► Transport properties of two types of four-segment BNC hybrid nanotubes are studied. ► Transport enhancements are realized in the four-segment BNC hybrid nanotubes. ► Electron and hole separation is found in four-segment BNC hybrid nanotubes.