New Two-Dimensional Wide Band Gap Hydrocarbon Insulator by Hydrogenation of a Biphenylene Sheet

Unveiling the Multiradical Character of the Biphenylene Network and Its Anisotropic Charge Transport

“…By establishing a connection with molecular BP, and in particular with CBD, we have demonstrated the emergence of the radical character in the square rings embedded in BPN. Our findings thus demonstrate that BPN displays a spin-polarized multiradical ground state, which was missed in prior studies on such 2D organic material. − A similar situation was previously reported for post-graphene organic Dirac materials (e.g., graphynes) where low-lying multiradical states were also missed, which highlights the need to consider such type of multiradical spin-polarized configurations when modeling carbon-based metallic (or semimetallic) 2D materials. As we mentioned above, a proper spin-polarized initial guess is necessary to capture such multiradical electronic solutions in DFT.…”

“…2 eV, 21 more recent theoretical studies show BPN to be metallic, 22,23 in line with experimental findings. 20 More recently, other theoretical studies have scrutinized additional properties of BPN, such as its hydrogenation 24 and lithiation capacity, 25 or the anisotropic character of thermal transport within the 2D network. 26 However, other fundamental aspects, such as the electrical transport characteristics of BPN or the effect of finite temperature on its electronic structure, essential for practical purposes, remain to be established.…”

Effective regulation of the electronic properties of a biphenylene network by hydrogenation and halogenation

“…Up to now, the band gap of fully hydrogenated biphenylene network up to 4.00 eV (ref. 33 and 34 ) and the insulating properties of fully hydrogenated biphenylene network nanoribbons 35 all demonstrate that the electronic properties of biphenylene network can be tuned effectively by functionalization. Hence, it is of great significance to systematically investigate the functionalization of biphenylene network and explore the regulation of electronic properties under different functionalization degrees.…”

Doping-engineered biphenylene as a metal-free electrocatalyst for the hydrogen evolution reaction

“…28 Inspired by the BPN structure, 3D metallic carbon structures 29 and 2D carbon and boron nitride materials 30 have been predicted theoretically and have robust stability. BPN also has excellent stability and mechanical performance, [31][32][33] and its thermal transport is lower than graphene. 34,35 In addition, BPN can be used in optoelectronics and electronics, 36 in catalysts for the oxygen reduction reaction (ORR) 37 and in anode materials for batteries.…”