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Since the first report of graphdiyne nanomembranes synthesis in 2010,different novel graphdiyne nanosheets have been fabricated. In a latestexperimental advance, triphenylene-graphdiyne (TpG), a novel two-dimensional(2D) material was fabricated using the liquid/liquid interfacial method. Inthis study, we employed extensive first-principles simulations to investigatethe mechanical/failure, thermal stability, electronic and optical properties ofsingle-layer TpG. In addition, we predicted and explored the properties ofnitrogenated-, phosphorated- and arsenicated-TpG monolayers. Our results revealthat TpG, N-TpG, P-TpG and As-TpG nanosheets can exhibit outstanding thermalstability. These nanomembranes moreover were found to yield linear elasticitywith considerable tensile strengths. Notably, it was predicted that monolayerTpG, As-TpG, P-TpG and N-TpG show semiconducting electronic characters withdirect band-gaps of 1.94 eV, 0.88 eV, 1.54 eV and 1.91 eV, respectively, alongwith highly attractive optical properties. We particularly analyzed theapplication prospect of these novel 2D materials as anodes for Li-ionbatteries. Remarkably, P-TpG and N-TpG nanosheets were predicted to yieldultrahigh charge capacities of 1979 mAh/g and 2664 mAh/g, respectively, forLi-ions storage. The acquired results by this work suggest TpG basednanomembranes as highly promising candidates for the design of flexiblenanoelectronics and energy storage devices.

N-, P-, As-triphenylene-graphdiyne: Strong and stable 2D semiconductors with outstanding capacities as anodes for Li-ion batteries