  Since the first report of graphdiyne nanomembranes synthesis in 2010,
different novel graphdiyne nanosheets have been fabricated. In a latest
experimental advance, triphenylene-graphdiyne (TpG), a novel two-dimensional
(2D) material was fabricated using the liquid/liquid interfacial method. In
this study, we employed extensive first-principles simulations to investigate
the mechanical/failure, thermal stability, electronic and optical properties of
single-layer TpG. In addition, we predicted and explored the properties of
nitrogenated-, phosphorated- and arsenicated-TpG monolayers. Our results reveal
that TpG, N-TpG, P-TpG and As-TpG nanosheets can exhibit outstanding thermal
stability. These nanomembranes moreover were found to yield linear elasticity
with considerable tensile strengths. Notably, it was predicted that monolayer
TpG, As-TpG, P-TpG and N-TpG show semiconducting electronic characters with
direct band-gaps of 1.94 eV, 0.88 eV, 1.54 eV and 1.91 eV, respectively, along
with highly attractive optical properties. We particularly analyzed the
application prospect of these novel 2D materials as anodes for Li-ion
batteries. Remarkably, P-TpG and N-TpG nanosheets were predicted to yield
ultrahigh charge capacities of 1979 mAh/g and 2664 mAh/g, respectively, for
Li-ions storage. The acquired results by this work suggest TpG based
nanomembranes as highly promising candidates for the design of flexible
nanoelectronics and energy storage devices.
