| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1866910 | Physics Letters A | 2014 | 5 Pages |
•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.
