Effect of boron and nitrogen doping on electro-optical properties of armchair and zigzag graphyne nanoribbons

First-principles study of B or Al-doping effect on the structural, electronic structure and magnetic properties of γ -graphyne

“…As can be seen in Table 1, the formation energy of B-doped c-graphyne is 2.226 eV when the doping concentration is 0.926 at%, which is quite consistent with the earlier results reported by Jafari et al [26]. Their study showed that substituting of one sp hybridized C atom by B atom in a 96-atom supercell yields the formation energy value of 2.204 eV for zigzag graphyne nanoribbons (GNRs).…”

“…3c Therefore, the B-doped c-graphyne can act as p-type semiconductor. Similar results were reported by Jafari et al [26] for B-doped graphyne nanoribbons (GNRs). Yet there is a little difference, B impurity is a deep acceptor in GNRS.…”

“…To further discuss the stability of B or Al-doped c-graphyne, we calculate the formation energy [16,26,[40][41][42] defined as E f ¼ EðdopedÞ À EðpristineÞ þ nlðCÞ À nlðB or AlÞ;…”

“…Denis et al [15] reported that a band gap can be easily opened in S-doped graphene and studied the concentration dependence of the band gaps of P and S-doped graphene. Compared with the advances on doped graphene, until now, most of the previous studies have mainly focused on the mechanical, optical, and hydrogenation properties of graphyne [18][19][20][21][22][23][24][25][26][27][28][29][30]. Cranford et al [18] demonstrated that the fracture strain and stress of c-graphyne depends strongly on the direction of the applied strain and the alignment with carbon triple-bond linkages.…”

Oxygen adsorption and CO desorption behavior of B- and N-doped vacancy defected nuclear graphite by DFT study

“…13 Furthermore, boron has also been introduced in carbon nanotubes and diamond electrodes to modify electronic structure as well as electrochemical performance. 14,15 Other impurity atoms (such as N, S, Al) are also applied into graphitic materials to affect sensitivity for gas adsorption. 18 Peng et al has investigated the improvement of sensor devices by substitutional doping of impurity N atoms into pure singlewalled carbon nanotubes (SWCNTs).…”