Physical Sciences and Mathematics Commons^™

Electronic Structure Of Bas And Boride Iii-V Alloys, Gus L. W. Hart, Alex Zunger

Faculty Publications

Boron arsenide, the typically ignored member of the Group-III–V arsenide series BAs-AlAs-GaAs-InAs is found to resemble silicon electronically: its Γ conduction-band minimum is p-like (Γ15), not s-like (Γ1c), it has an X1c-like indirect band gap, and its bond charge is distributed almost equally on the two atoms in the unit cell, exhibiting nearly perfect covalency. The reasons for these are tracked down to the anomalously low atomic p orbital energy in the boron and to the unusually strong s–s repulsion in BAs relative to most other Group-III–V compounds. We find unexpected valence-band offsets of BAs with respect to GaAs and …