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N-graphdiyne monolayers, a set of carbon-nitride nanosheets, have beensynthesized recently through the polymerization of triazine- and pyrazine-basedmonomers. Since the two-dimensional nano-structures are mainly composed oflight-weight nonmetallic elements including carbon and nitrogen, they might beable to provide high storage capacities for rechargeable cells. In this study,we used extensive first principle calculations such as electronic density ofstates, band structure, adsorption energy, open-circuit voltage, nudged-elasticband and charge analyses to investigate the application of the newly fabricatedN-graphdiyne monolayers as the anode material for Li/Na/Mg ion batteries. Ourcalculations suggest that while Mg foreign atoms poorly interact withmonolayers, Li and Na adatoms illustrate outstanding anodic characteristics forrechargeable storage cells. Electronic density of states calculations indicatethat the insertion of Li/Na into the novel N-graphdiyne materials enhances theelectrical conductivity of nanosheets. Adsorption energy and open-circuitvoltage calculations predict that the nanosheets can provide a high storagecapacity spectrum of 623-2180 mAh/g which is higher than that for most recentlydiscovered 2D materials (e.g. phosphorene, borophane, and germanene involve Libinding capacities of 433, 504, and 369 mAh/g, respectively) and it is alsosignificantly greater than the capacity of commercial anode materials (e.g.graphite contains a capacity of 372 mAh/g). This study provides valuableinsights about the electronic characteristics of newly fabricated N-graphdiynenanomaterials, rendering them as promising candidates to be used in the growingindustry of rechargeable storage devices.

Theoretical Investigation: 2D N-Graphdiyne Nanosheets as Promising Anode Materials for Li/Na Rechargeable Storage Devices