Functionalization of BN honeycomb structure by adsorption and substitution of foreign atoms

Abstract

We carried out first-principles calculations within Density Functional Theory to investigate the structural, electronic and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, as well as by the substitution of foreign atoms for B and N atoms. For periodic high density coverage, most of 3d transition metal atoms and some of group 3A, 4A, and 6A elements are adsorbed with significant binding energy and modify the electronic structure of bare BN monolayer. While bare BN monolayer is nonmagnetic, wide band gap semiconductor, at high coverage of specific adatoms it can achieve magnetic metallic, even half-metallic ground states. At low coverage, the bands associated with adsorbed atoms are flat and the band structure of parent BN is not affected significantly. Therefore, adatoms and substitution of foreign atoms at low coverage are taken to be the representative of impurity atoms yielding localized states in the band gap and resonance states in the band continua. Notably, the substitution of C for B and N yield donor and acceptor like magnetic states in the band gap. Localized impurity states occurring in the gap give rise to interesting properties for electronic and optical application of the single layer BN honeycomb structure.

Adsorption of carbon adatoms to graphene and its nanoribbons

“…The spin polarized calculations yield 2 B magnetic moment on a free carbon atom, which is ϳ1.12 eV more favorable energetically. 19 Relevant structural parameters, binding energies, and magnetic moments calculated for various periodic coverage of CЈ are given in Table I.…”

Two-dimensional C/BN core/shell structures

“…Graphene is a semimetal, while BN is a wide band gap material. [6][7][8] Due to their structural similarity and distinct electronic properties hexagonal BN (h-BN) and graphite structures are considered to be good candidates for fabricating composite B/N/C materials offering new functionalities. 9 Interesting phenomena like electron confinement, itinerant ferromagnetism and half metallicity was predicted theoretically in quasi-one-dimensional BN/C nanowire, nanotube/nanoribbon superlattices and hybrid BN/C nanoribbons/nanotubes.…”

Emergence of Magnetism in Doped Two-Dimensional Honeycomb Structures of III–V Binary Compounds

“…In both cases, the magnetic order arises as an effect of the presence of single-atom defects in combination with a sublattice discriminating mechanism, in agreement with Lieb's theorem [17,18]. Based on these findings several theoretical studies have been conducted in search for magnetism in low-dimensional structures either for graphene and BN [19] or other (hypothetical) structures like SiC [7].…”