Strain engineering on structural, optoelectronic and photocatalytic properties of BP, BAs and BSb monolayers

Abstract

Recently, hydrogen energy gains a lot of attention for researcher due to its clean resource and easily production in photocatalytic process. Two dimension materials have superior chemical and physical properties compared to their bulk counterparts, having promising advantages in photocatalytic process. We perform density functional theory calculation and investigated the structural, optoelectronic and photocatalytic properties of BP, BAs and BSb monolayer. The calculated band structure shows that all these monolayers have direct band nature. A direct to indirect band gap transition is observed for 8% and 10% compressive strain for BSb monolayer. The band gap values show increase for compressive strain while decrease monotonically under tensile strain. The partial density of states confirms the different atoms contribution in valence and conduction bands. Effective masses and work function are also calculated and found to be vary under compressive and tensile strain. A blue shift in the excitonic peaks for compressive strain, while a red shift is observed for tensile strain. Photocatalytic response shows that BP (for unstrained and strain) and BAs (for 4%, 6% and 10% compressive strain) are good candidates for full water splitting. Furthermore, the thermal stability confirms that, these systems are stable under both tensile and compressive strain.