科研First principle study of structural_ electronic and magnetic properties of zigzag boron nitride nanoribbon_ Role of vacancies.pdfVIP

Eur. Phys. J. B (2015) 88: 79 DOI: 10.1140/epjb/e2015-50847-5 First principle study of structural, electronic and magnetic properties of silicon doped zigzag boron nitride nanoribbon Amar Bahadur, Mohan L. Verma and Madhukar Mishra Eur. Phys. J. B (2015) 88: 79 THE EUROPEAN DOI: 10.1140/epjb/e2015-50847-5 PHYSICAL JOURNAL B Regular Article First principle study of structural, electronic and magnetic properties of silicon doped zigzag boron nitride nanoribbon 1,a 2 3 Amar Bahadur , Mohan L. Verma , and Madhukar Mishra 1 Department of Physics, Kamla Nehru Institute of Physical and Social Sciences, Sultanpur 228118, India 2 Department of Applied Physics, SSGI, Shri Shankaracharya Technical Campus, Junwani 490020, India 3 Department of Physics, Birla Institute of Technology and Science, Pilani 333031, India Received 9 December 2014 / Received in final form 27 January 2015 c Published online 1st April 2015 – EDP Sciences, Societ`a Italiana di Fisica, Springer-Verlag 2015 Abstract. Using first principle calculation, we investigate the structural, electronic and magnetic properties of silicon doped zigzag boron nitride nanoribbon (ZBNNR). Our results show that the shift in position of silicon doping with respect to the ribbon edge causes change in the structural geometry, electronic structure and magnetization of ZBNNR. The band gap of silicon doped ZBNNR is found to become narrower as compared to that of perfect ZBNNR. We find that band gap and magnetic moment of ZBNNR can be tuned by substit