Tailoring the optoelectronic properties of graphyne and graphdiyne: nitrogen/sulfur dual doping versus oxygen containing functional groups

Controlled Growth of MoS2 Nanosheets on 2D N‐Doped Graphdiyne Nanolayers for Highly Associated Effects on Water Reduction

“…For example, our recent studies show that graphdiyne‐supported electrocatalysts (e.g., self‐supported 3D Cu@graphdiyne nanowires array, CoNC/graphdiyne, and graphdiyne‐supported NiCo 2 S 4 nanowires array) have ultrahigh HER catalytic activity and stability (even over 38 000 cycles without degradation) over all values of pH. Heteroatom‐doping (such N‐doping) is predicted to be best way for tuning the electronic structure and the catalytic activity of graphdiyne . It should also be noted here that the acetylenic carbon atoms (sp‐hybridized) in graphdiyne are different than those in conventional carbon materials [e.g., graphene and CNT (sp 2 ‐hybridized)], which could result in different configurations of the N dopant and thus lead to further enhancement in the catalytic performances.…”

Research on the Preparation of Graphdiyne and Its Derivatives

“…Especially in the case of GDY, the existing of abundant acetylenic bonds can provide more doping sites for a variety of heteroatoms, which makes the situation more complex. Until now, theoretical calculation work has verified that various of heteroatoms can be selected for the doping on GDY including non‐metal heteroatoms (hydrogen, boron, silicon, nitrogen, phosphine, fluorine, halogen atoms), metal atoms (aluminium, germanium, some transition metals, noble metal) and hybrid atoms (boron/nitrogen, nitrogen/sulfur).…”

Multiscale Design of Graphyne‐Based Materials for High‐Performance Separation Membranes

“…Several chemical modification methods, particularly through chemical functionalization and doping, have been studied. [31,[38][39][40][41][42][43][44][45] These studies have helped build insights into how 2D carbon materials like modified graphyne and graph-2-yne may serve as promising candidates for a large number of applications, including semiconductor devices, [31,[38][39][40][41] energy storage systems, [42] and separation/purification membranes for gas purification processes. [43][44][45] Various studies have demonstrated the ability to tune the band structure in graphyne and graphdiyne through numerous chemical modification methods, showing the potential for tunable bandgaps for semiconductor material applications.…”

“…[43][44][45] Various studies have demonstrated the ability to tune the band structure in graphyne and graphdiyne through numerous chemical modification methods, showing the potential for tunable bandgaps for semiconductor material applications. [31,[38][39][40][41] Specifically, recent DFT-based studies have focused on the effects of halogenation (F, Cl, Br) and hydrogenation of graph-2-yne, [38] such as fluorine functionalization of both graphyne and graph-2-yne, [39] CCl 2 additions (both -graphyne and -graphyne), [40] and with N, O, and hydroxyl groups on graph-2-yne. [31] DFT calculations found that with hydrogenation and halogenation, graph-2-yne may be more suitable than graphene for electronic applications because of favorable bandgap tunability and molecular grouping characteristics, as it has been discussed before.…”

“…Moreover, this study revealed that the nitrogen-modified molecules exhibit certain energy shifts within the material that would make them good candidates for UV protection materials. [41] In addition to promising applications as semiconductors, chemically modified graphyne was demonstrated to have great potential for energy storage applications. [42] Using a multi-scale computational approach of DFT, MD, and grand canonical ensemble Monte Carlo simulations, boron-modified graphyne material exhibited the potential for lithium-and hydrogen-storage capabilities in applications as batteries.…”