Electronic structure tuning and band gap opening of graphene by hole/electron codoping

Communication: Oscillated band gaps of B/N-codoped α-graphyne

“…After careful minimization of force and energy, the ground state geometries are obtained and their structural parameters are listed in Table I) show that the cases of a and b sites are the possibility to synthesize B-or N-doped graphyne, especially for Ndoped graphyne. The electronic energy band structures for Band N-doped graphyne are in good agreement the electronic structures of B-or N-doped graphene, 29 where the Fermi level E f is shifted below the Dirac point for B doping and E F is shifted above the Dirac point in the case of N doping. Furthermore, similar to B-or N-doped graphene, there are band gaps shown in the energy band structures.…”

“…The doping mechanism reminds us that the electronic structures can be modulated by hole or electron doping. In our previous work, 29 we found that a method to open the band gap of graphene by B and N (or Li adsorption) codoping into graphene, which can also be used for graphyne. However, because the structures of graphyne are different significantly from graphene, we expect some new physics can be shown.…”

“…Furthermore, similar to B-or N-doped graphene, there are band gaps shown in the energy band structures. These gaps are above and below the E F in the band structures for B-and Ndoped graphyne, 29 which gives us a possibility to induce a semimetal-to-semiconductor transition. The band structure of B-and N-doped graphyne at b site is similar to that in a site.…”

“…The changes of band structure of graphyne after doping are almost the same as the situations in graphene. 23,29 To reach the goal of band gap opening, we further investigate the electronic properties of B/N codoping. Eleven possible substitutional sites are considered.…”

Stability and electronic properties of isomers of B/N co-doped graphene

“…It has been pointed out by Deng et al (2011) that in case of BN co-doping, the gap is introduced at the Fermi level due to combination of pull-push of boron and nitrogen. Fan et al (2012) have investigated the effect of concentration by varying the number of host atoms, and Manna and Pati (2011) have shown that the patching of graphene and h-BN sheet with semiconducting and/or insulating BxNy(Cz) nanodomains of various geometrical shapes and sizes (h-BN sheet) can significantly change the electronic and magnetic properties.…”