Surface-Functionalized Boron Arsenide as a Photocathode for CO2 Reduction

Boron arsenide (BAs) has recently emerged as a promising semiconductor for both heat dissipation and device fabrication in future electronics and optoelectronics. In particular, a proper band gap value (∼1.85 eV) combined with a large carrier mobility makes BAs a potential photoelectrode material for solar energy harvesting. In this work, we employ spin-polarized density functional theory calculations to investigate the possibility of using...