Theoretical Studies on the Electronic and Optical Properties of Honeycomb BC₃ monolayer: A Promising Candidate for Metal-free Photocatalysts

Abstract

By employing first-principles computations and particle-swarm optimization calculations, we theoretically confirmed the honeycomb geometry of experimentally realized BC 3 sheet, which is constructed by the hexagonal carbon-ring fragments surrounded by six boron atoms and has pronounced thermodynamic stabilities. Remarkably, the computations also demonstrate the visible-light absorption, high carrier mobilities, and promising reduction and oxidation capacities of the BC 3 monolayer, indicating its efficient absorption of solar radiation, fast migration of electron and holes, and excellent capabilities of photoinduced carriers in a photocatalytic process, respectively. Additionally, its indirect band gap, spatially separated charge distributions, and great difference in mobilities of electrons and holes should lead to the restricted recombination of photoactivated e – –h + pairs within BC 3 monolayer. All above-mentioned characteristics suggest that the honeycomb BC 3 monolayer should be a recommendable candidate for metal-free photocatalysts, which is worthy of further verifications and explorations in experimental studies.

Bonding, structure, and mechanical stability of 2D materials: the predictive power of the periodic table

“…66 The introduction of boron atoms in BC 3 monolayers generates B-C bonds of 0.156 nm length, whereas the C-C bonds of the carbon hexagons are still B0.142 nm. 66 The cohesive energy of graphene of À7.85 eV per atom (see Table 4) decreases to À6.86 eV per atom 67 The large cohesive energy of À6.67 eV per atom for BeC is consistent with the short bonds of 0.138 nm for C-C bonds assigned to carbon triangles and the two bond lengths of 0.160 nm and 0.166 nm for Be-C bonds. The much longer Be-C bonds of 0.173 nm and even longer Be-Be bonds of 0.198 nm in Be 2 C are responsible for the much smaller cohesive energy of À4.86 eV per atom.…”

Theoretical prediction of HfB2 monolayer, a two-dimensional Dirac cone material with remarkable Fermi velocity

“…To conrm the existence of the Dirac cone, we recalculated the band structure using the HSE06 hybrid functional, which has been shown to be more reliable in the calculation of electronic structures. [44][45][46][47][48] Fig. 4b shows that the Dirac cone still exists ( Fig.…”

Anisotropic and High-Mobility C3S Monolayer as a Photocatalyst for Water Splitting

“…Subsequently, we calculate the cohesion energy, which is a commonly accepted parameter to measure whether a predicted structure is easy to synthesize. The resulting cohesive energy of the C 3 S monolayer is 7.26 eV/atom, which is much larger than that of the PC monolayer (5.2 eV/atom) 68 and BC 3 monolayer (6.86 eV/atom) 69 and is comparable to that of graphene (7.91 eV/atom) 70 and the C 3 N monolayer (7.08 eV/atom). 71 All these results indicate that the C 3 S monolayer has high structural stability and some possibility of being synthesized under suitable conditions.…”