Sequential BN-doping induced tuning of electronic properties in zigzag-edged graphene nanoribbons: a computational approach

0489928 - ÚOCHB 2019 RIV GB eng J - Článek v odborném periodiku
Sarmah, Amrit - Hobza, Pavel
Sequential BN-doping induced tuning of electronic properties in zigzag-edged graphene nanoribbons: a computational approach.
RSC Advances. Roč. 8, č. 20 (2018), s. 10964-10974. E-ISSN 2046-2069
Grant CEP: GA ČR(CZ) GBP208/12/G016
Institucionální podpora: RVO:61388963
Klíčová slova: boron nitride nanoribbons * aromaticity patterns * transport properties
Obor OECD: Physical chemistry
Impakt faktor: 3.049, rok: 2018
http://pubs.rsc.org/en/content/articlehtml/2018/ra/c8ra00386f

We employed first-principles methods to elaborate doping induced electronic and magnetic perturbations in one-dimensional zigzag graphene nanoribbon (ZGNR) superlattices. Consequently, the incorporation of alternate boron and nitrogen (hole-electron) centers into the hexagonal network instituted substantial modulations to electronic and magnetic properties of ZGNR. Our theoretical analysis manifested some controlled changes to electronic and magnetic properties of the ZGNR by tuning the positions (array) of impurity centers in the carbon network. Subsequent DFT based calculations also suggested that the site-specific alternate electron-hole (B/N) doping could regulate the band-gaps of the superlattices within a broad range of energy. The consequence of variation in the width of ZGNR in the electronic environment of the system was also tested. The systematic analysis of various parameters such as the structural orientations, spin-arrangements, the density of states (DOS), band structures, and local density of states envisioned a basis for the band-gap engineering in ZGNR and attributed to its feasible applications in next generation electronic device fabrication.
Trvalý link: http://hdl.handle.net/11104/0284227