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Tuning the Electronic Structure of Zigzag Boron Nitride Nanoribbons via sp <sup>2</sup> /sp <sup>3</sup> Edge Functionalization
Journal
Journal of Electronic Materials
ISSN
03615235
Date Issued
2022-06-01
Author(s)
Rakesh, Ajay Kumar
Kumar, Ravindra
Yogi, Rachana
Govindan, Anil
Jaiswal, Neeraj K.
Abstract
Functionalization of the edges of BN nanoribbons is a prominent way to alter their electronic properties. In this work, the effect of sp2/sp3 edge functionalization of zigzag boron nitride nanoribbons (ZBNNR) via H/F is studied to reveal their structural stability and spin-dependent electronic properties. The sp2/sp3 functionalization has been considered in three different ways: (1) both the edges are sp2 functionalized (Group A), (2) one edge is sp2 functionalized while other edge is sp3 functionalized (Group B), and (3) both edges are sp3 functionalized (Group C). It is noticed that fluorine (F) functionalization enhances the structural stability of the nanoribbons. Interestingly, the selective structures prefer a magnetic ground state which is expected to be immune against room-temperature thermal excitations. Moreover, a half-metallic character is also witnessed in FF-ZBNNR-F and FF-ZBNNR-H. The transport calculations reveal improved current magnitude while increasing the concentration of functionalizing F over H. The present findings provide a viable way for tailoring the spintronic properties of ZBNNR and the absolute shifting of Fermi level which can play a crucial role for designing future nanodevices.
Volume
51
Subjects