Boron–graphdiyne: a superstretchable semiconductor with low thermal conductivity and ultrahigh capacity for Li, Na and Ca ion storage

Abstract

We conducted density functional theory and classical molecular dynamics simulations to study the mechanical, thermal conductivity and stability, electronic and optical properties of single-layer boron–graphdiyne, a novel synthesized 2D material. Our first-principles results reveal the outstanding prospect of boron–graphdiyne as an anode material with ultrahigh charge capacities for Li, Na and Ca ions storage.