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Band structures of (a) BN, (b) BP, (c) BAs, (d) BSb, and (e) graphene. These band structures are in similar shapes, and one notable difference is the energy gap that occurs in BX at the K point.
Change of the bandgap with strain for (a) BN and (b) BP, BAs, and BSb single-layer structures.
Band structure of BSb near the K point at strains of (a) −7%, (b) 0%, and (c) 7%.
(a) Band alignment of the single-layer boron pnictides and graphene calculated from (b) the local density of states of graphene (left) and BN (right) layers in a supercell heterostructure.
Structural properties of single-layer boron pnictides. The bond length in Å, cohesive energy in eV/atom, and elastic modulus C in N/m are calculated for the LDA and PBE functional. The cohesive energies are calculated in reference to the spin-polarized B and X atoms. The energy differences between single-layer and bulk zinc-blende structures in eV/atom are calculated with the LDA functional.
Electronic properties of single-layer boron pnictides. The bandgap in eV are calculated with the local LDA, semilocal PBE, and hybrid HSE06 functionals. The VBOs are calculated with the PBE functional and CBOs are determined by adding the HSE06 bandgaps to the VBOs.
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