TY - JOUR
T1 - Electronic structures of single-layer boron pnictides
AU - Zhuang, Houlong L.
AU - Hennig, Richard G.
N1 - Funding Information:
This work was supported by the NSF through the Cornell Center for Materials Research under Award No. DMR-1120296 and in part by the CAREER Award No. DMR-1056587. This research used computational resources of the Texas Advanced Computing Center under Contract No. TG-DMR050028N and of the Computation Center for Nanotechnology Innovation at Rensselaer Polytechnic Institute.
PY - 2012/10/8
Y1 - 2012/10/8
N2 - Single-layer materials such as graphene and boron nitride promise alternative routes to electronic devices. Hybrid density functional calculations for single-layer boron pnictides boron nitride (BN), boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) show that these materials exhibit a direct bandgap of 6.1, 1.4, 1.2, and 0.6 eV, respectively, that originates from the energy difference of the p z orbitals of the species and is tunable by strain. The bandgap linearly decreases with strain for BN, while it increases non-linearly for BP, BAs, and BSb. The calculated natural band offsets between the various boron pnictides are all of type I.
AB - Single-layer materials such as graphene and boron nitride promise alternative routes to electronic devices. Hybrid density functional calculations for single-layer boron pnictides boron nitride (BN), boron phosphide (BP), boron arsenide (BAs), and boron antimonide (BSb) show that these materials exhibit a direct bandgap of 6.1, 1.4, 1.2, and 0.6 eV, respectively, that originates from the energy difference of the p z orbitals of the species and is tunable by strain. The bandgap linearly decreases with strain for BN, while it increases non-linearly for BP, BAs, and BSb. The calculated natural band offsets between the various boron pnictides are all of type I.
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U2 - 10.1063/1.4758465
DO - 10.1063/1.4758465
M3 - Article
AN - SCOPUS:84867531244
SN - 0003-6951
VL - 101
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 15
M1 - 153109
ER -