Structural and electronic properties of a single C chain doped zigzag BN nanoribbons

• Effects of the doped C-chain on properties of ZBNNR are investigated by DFT.
• C-chain is expected to dope at the B-edge with lowest formation energy.
• C-chain substitution tunes the band gap of the ZBNNR.
• The transition from indirect to direct semiconductor of ZBNNR is caused by C-chain substitution.

The effects of single C-chain on the stability, structural and electronic properties of zigzag BN nanoribbons (ZBNNRs) were investigated by first-principles calculations. C-chain was expected to dope at B-edge for all the ribbon widths NzNz considered. The band gaps of C-chain doped NzNz-ZBNNR are narrower than that of perfect ZBNNR due to new localized states induced by C-chain. The band gaps of NzNz-ZBNNR-C(n  ) are direct except for the case of C-chain position n=2n=2. Band gaps of BN nanoribbons are tunable by C-chain and its position n, which may endow the potential applications of BNNR in electronics.