Effects of strain on mechanical and electronic properties of borophene

Abstract

We reported a first-principles study on the geometric, mechanical, and electronic properties of two structures of borophene (B1 and B2) under three types of strain. Our results show that the mechanical and electronic properties of B1 and B2 are both highly anisotropic. The Young's modulus are calculated to be 354 and 145 N m−1 (147 and 123 N m−1) along two different directions for B1 (B2). Although B1 under different strains has similar metallic band structures, its pseudogaps at Γ point decrease linearly with compressive and tensile strain. The pseudogaps of B2 are non-monotonic when both uniaxial compressive strain along b direction and biaxial compressive strain increase from −0.05 to −0.08 for the deformation of the lattice structure in the c direction.