A first-principles study of 3d transition-metal atoms embedded monolayer B3O3

Single atom intercalation in 2D triazine-based (g-C6N6) and boroxine-based (B6O6) porous covalent organic framework bilayers and heterostructures

“…12 The electronic bandgaps (Δ) were found to be 1.54 (direct) and 3.80 eV (indirect) for C 6 N 6 and B 6 O 6 MLs, respectively, at vdW-DF PBE calculations. 11,47,49 While numerous studies have explored atom-embedded C 6 N 6 and B 6 O 6 MLs [50][51][52][53][54][55][56] as well as atom intercalation in other COF (such as C 3 N 4 ) BLs and HTS, 30,34,57,58 there exists a gap in the literature regarding the investigation of atom intercalation within C 6 N 6 and B 6 O 6 BLs and HTS. We have previously investigated the optoelectronic and structural characteristics of B 6 O 6 and C 6 N 6 BLs and HTS.…”