Structures and Electromagnetic Properties of Boron Nitride Nanoribbons Doped with Transition Metals. Issue 11 (20th April 2022)

• Record Type: Journal Article
• Authors: Ma, Jiajun; Wang, Yang
• Is Part Of: Chemphyschem. Volume 23:Issue 11(2022)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2022-04-20
• Subjects: ab initio calculations -- boron nitride -- electromagnetic properties -- low-dimensional materials -- transition metals; Chemistry, Physical and theoretical -- Periodicals; 541.05
• DOI: 10.1002/cphc.202200144
• Languages: English
• ISSNs: 1439-4235

Abstract

Abstract: Inspired by the recent discovery of the Ti‐doped BN nanocages, here we report the design of novel boron nitride (BN) nanoribbons (BNNRs) doped with fourth‐row transition metals (Sc−Cu) and the prediction of their structural and electromagnetic properties. First‐principles calculations and ab initio molecular dynamics simulations show that Ti‐doped BNNR possesses both thermodynamic and kinetic stability at high temperatures for synthesis of BN materials. Metal doping may make the nonmagnetic pristine BNNR ferromagnetic or antiferromagnetic, depending on the metal. The doping with all considered metals reduces substantially the band gap of pristine BNNR. For example, Sc‐doped BNNR is ferromagnetic with an indirect band gap of 1.18 eV, while V‐doped nanoribbon is antiferromagnetic with a direct gap of 2.50 eV. Remarkably, the carrier mobility in both materials is significantly enhanced compared to the pristine BNNR. Our findings suggest that doping with different metals may endow BNNRs with versatile electronic and magnetic properties. Abstract : Novel boron nitride nanoribbons doped with fourth‐row transition metals have been computationally designed. First‐principles simulations suggest that metal doping can not only profoundly change the structure of the nanoribbon but also convert the large‐gapped boron nitride into more interesting semiconductors with tunable electromagnetic properties.