[6,6]CNB with controllable external electric field deformation: a theoretical study of the structure-function relationship

Abstract An external electric field (EEF) has a strong controlling effect on the structure, electron distribution, and optoelectronic properties of system. In this study, geometric electronic distribution transition [6,6]carbon nanobelt ([6,6]CNB) were investigated under different EEFs based density functional theory wave function analysis. These theoretical studies determined that EEF can significantly change geometry [6,6]CNB by elongating its structure. The system deformation was mainly caused forces pulling in direction EEF. After removal EEF, reverted to original Electronic polarization played major role structural stability during process. changes structure affected photoelectric [6,6]CNB. Under action EEFs, absorption peak red-shifted gradually appeared visible light region. This study facilitates an understanding performance as new type nanomaterial provides necessary basis for application optoelectronics.