Abstract
In this work, we systematically investigate the structures, electronic and optical properties of monolayer C3N doped with B (C3N1-xBx, x = 0, 12.5%, 25%, 37.5%, 50%, 62.5%, 75%, 87.5% and 100%) by using first-principles method. The B doping C3N monolayers still maintain hexagonal planar configuration with the increasing of B content. Both C3N monolayer and C3B monolayer are indirect semiconductors. B doped C3N monolayer undergoes a transition from indirect band gap to direct band gap at x = 25%, 50% and 87.5%. In addition, the bandgap of C3N can be effectively mediated via B doping. Meanwhile, the mechanisms of B doping effects on the electronic structures of C3N are analyzed. The B doping C3N exhibits main absorption peak in ultraviolet region and the secondary peak is in visible light region. Furthermore, the ratio of ultraviolet and visible lights can be effectively engineered by the B concent.
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