BAs – Boron arsenide – Group III-V

Crystal Structure

a1	3.39 Å
a2	3.39 Å
Buckling Δ	0.00 Å
d1	1.96 Å

Bandstructure

	PBE	HSE
Valence Band Maximum	-4.89 eV	-5.21 eV
Conduction Band Minimum	-4.13 eV	-3.78 eV
Band Gap	0.76 eV	1.43 eV