Tuning flexoelectricty and electronic properties of zig-zag graphene nanoribbons by functionalization

نویسندگان

چکیده

The flexoelectric and electronic properties of zig-zag graphene nanoribbons are explored under mechanical bending using state the art first principles calculations. A linear dependence induced out plane polarization on applied strain gradient is found. inferior can be improved by more than two orders magnitude hydrogen fluorine functionalization (CH CF nanoribbons). large effect predicted for nanoribbons. origin this enhancement lies in electro-negativity difference between carbon atoms, which breaks charge symmetry even a small gradient. further co-functionalization with (CHF Janus-type nanoribbon), where spontaneous dipole moment formed flat We also find that control localization valence band maxima therefore enables tuning hole effective masses gaps. These results present an important advance towards understanding functionalized nanoribbons, have implications flexible applications.

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ژورنال

عنوان ژورنال: Carbon

سال: 2021

ISSN: ['0008-6223', '1873-3891']

DOI: https://doi.org/10.1016/j.carbon.2020.09.028