Electronic structure of zigzag graphene nanoribbin terminated by hydroxyl

Abstract

Using the density-functional theory, the structural stability and the effect of in-plane electric field on the electronic structure of zigzag graphene nanoribbin (OH-ZGNR), which is terminated by hydroxyl, are explored. It is found that hydroxyl bonding on the ZGNR edge is much more stable than H-terminated ZGNR(H-ZGNRs). The ground state of the ZGNR is spin-polarized with a narrow energy gap. Furthermore, transition from semiconducting to metallic phase in ZGNR can be achieved if a proper in-plane electric field is applied across the edges OH-ZGNR.

Quasibound states in graphene quantum-dot nanostructures generated by concentric potential barrier rings

“…[26] Now, solving Eqs. (7) and (10) we can obtain the expressions of the coefficients A, B, C, G, and H with energy E, which are shown in Appendix A. Then inserting those coefficients into the wavefunctions in regions I, II, and III, we obtain the specific forms of the wavefunctions, which enables us to calculate the LDOS in Eq.…”