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We carried out first-principles calculations within Density Functional Theoryto investigate the structural, electronic and magnetic properties ofboron-nitride (BN) honeycomb structure functionalized by adatom adsorption, aswell as by the substitution of foreign atoms for B and N atoms. For periodichigh density coverage, most of $3d$ transition metal atoms and some of group3A, 4A, and 6A elements are adsorbed with significant binding energy and modifythe electronic structure of bare BN monolayer. While bare BN monolayer isnonmagnetic, wide band gap semiconductor, at high coverage of specific adatomsit can achieve magnetic metallic, even half-metallic ground states. At lowcoverage, the bands associated with adsorbed atoms are flat and the bandstructure of parent BN is not affected significantly. Therefore, adatoms andsubstitution of foreign atoms at low coverage are taken to be therepresentative of impurity atoms yielding localized states in the band gap andresonance states in the band continua. Notably, the substitution of C for B andN yield donor and acceptor like magnetic states in the band gap. Localizedimpurity states occurring in the gap give rise to interesting properties forelectronic and optical application of the single layer BN honeycomb structure.

Functionalization of BN Honeycomb structure by Adsorption and Substitution of Foreign atoms