  Most recently, boron-graphdiyne, a {\pi}-conjugated two-dimensional (2D)
structure made from merely sp carbon skeleton connected with boron atoms was
successfully experimentally realized through a bottom-to-up synthetic strategy.
Motivated by this exciting experimental advance, we conducted density
functional theory (DFT) and classical molecular dynamics simulations to study
the mechanical, thermal conductivity and stability, electronic and optical
properties of single-layer B-graphdiyne. We particularly analyzed the
application of this novel 2D material as an anode for Li, Na, Mg and Ca ions
storage. Uniaxial tensile simulation results reveal that B-graphdiyne owing to
its porous structure and flexibility can yield superstretchability. The
single-layer B-graphdiyne was found to exhibit semiconducting electronic
character, with a narrow band-gap of 1.15 eV based on the HSE06 prediction. It
was confirmed that the mechanical straining can be employed to further tune the
optical absorbance and electronic band-gap of B-graphdiyne. Ab initio molecular
dynamics results reveal that B-graphdiyne can withstand at high temperatures,
like 2500 K. The thermal conductivity of suspended single-layer B-graphdiyne
was predicted to be very low, ~2.5 W/mK at the room temperature. Our
first-principles results reveal the outstanding prospect of B-graphdiyne as an
anode material with ultrahigh charge capacities of 808 mAh/g, 5174 mAh/g and
3557 mAh/g for Na, Ca and Li ions storage, respectively. The comprehensive
insight provided by this investigation highlights the outstanding physics of
B-graphdiyne nanomembranes, and suggest them as highly promising candidates for
the design of novel stretchable nanoelectronics and energy storage devices.
