Abstract
Developing two-dimensional heterojunctions is an excellent approach to achieve exceptional optical, electrical, and photocatalytic properties. Here, we used the periodic density functional theory simulations to engineer the electronic band structure, charge separation efficiency, as well as the photocatalytic properties of g-C3N4 and B4C3 based two-dimensional van der Waals heterojunctions. The effect of strain on the band edge energy and band structure was investigated in detail. The effective mass of electrons (me*/mо = 0.76) and holes (mh*/mо = 1.16) in the B4C3/g-C3N4 heterojunction predicted a superior mobility than in isolated g-C3N4 monolayer (me* = 0.98; mh* = 1.34). The ΔGH* value (-0.10 eV) of the atomic hydrogen on B4C3/g-C3N4 heterojunction confirmed the superior HER performance in contrast to isolated g-C3N4 (ΔGH* =0.108 eV) and B4C3 (ΔGH* = -0.22 eV) monolayers. Our study offers possibilities to produce a novel B4C3/g-C3N4 heterojunction for the photocatalytic water splitting and optoelectrical applications.
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