Surface adsorbing PVDF polymer to effectively modulate the band structures of zBNNR

• 1、The State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People’s Republic of China

Abstract：Under the first-principle calcluations, we have proposed for the first time that adsorbing poly(vinylidene fluoride) (PVDF) polymer on the surface of zigzag boron nitrogen nanoribbon (zBNNR) to effectively engineer its band structure, where the different adsorption manners and positions are considered. Our computed results reveal that three kinds of representative adsorption manners (namely HF, HH and FF) can be observed, all of which can effectively increase or dicrease the band gap of zBNNR in the range of 3.440 ~ 4.500 eV, by considering the different adsorption positions. Moreover, all of these newly formed joint systems can exhibit considerably large adsorption energies in the range of -1.0867~-0.8224 eV, indicating that the PVDF can be adsorbed stably on the surface of zBNNR, in favor of their synthesis in future experiment. Obviously, adsorbing the PVDF polymer is an effective strategy to modulate the band structure of zBNNR, which can be advantageous for promoting the BN-based nanomaterials in the application of the multifunctional nanodevices.

Keywords： first principles PVDF boron nitrogen nanoribbons electronic and magnetic properties