title: Communication: Oscillated band gaps of B/N-codoped α-graphyne.
abstract: The physical mechanism for the electronic structures tuning and band gap opening of α-graphyne are investigated from the first principles calculations. The pathway of using B and N atoms to codope into graphyne is proposed. After codoping, B atom plays a role of hole doping and N atom acts as electron doping. In codoped graphyne, the Fermi energy returns around the Dirac point and a gap is introduced. Interestingly, the opened gaps oscillate periodically with the increasing distances between B and N atoms with the gap from 0.07 eV to 0.50 eV, which is caused by the breaking sublattice symmetry.
authors.affiliation: Department of Physics and Electronic Information Science, Hengyang Normal University, Hengyang 421008, People's Republic of China. xiaohuideng@hynu.cn
authors.forename: Xiaohui
authors.initials: X
authors.lastname: Deng
authors.forename: Mingsu
authors.initials: M
authors.lastname: Si
authors.forename: Jiayu
authors.initials: J
authors.lastname: Dai