Two-dimensional MgX2Se4 (X = Al, Ga) monolayers with tunable electronic properties for optoelectronic and photocatalytic applications

摘要

Two new two-dimensional (2D) layered materials, namely, MgX2Se4 (X = Al, Ga) monolayers, are predicted to possess novel electronic properties. Ab initio electronic structure calculations show that both MgAl2Se4 and MgGa2Se4 monolayers are direct-gap semiconductors with bandgaps of 3.14 eV and 2.34 eV, respectively. The bandgap of both 2D materials is very sensitive to the in-plane biaxial strain, while the strain induced bandgap changes allow the tuning of optical absorption from the violet to green-light region. Also importantly, the in-plane electron mobility of both 2D materials is predicted to be as high as similar to 0.7-1.0 x 10(3) cm(2) V-1 s(-1), notably higher than that of the MoS2 sheet (similar to 200 cm(2) V-1 s(-1)), while it is comparable to that of black phosphorene (similar to 1000 cm(2) V-1 s(-1)), suggesting their potential application in n-type field-effect transistors. Moreover, suitable bandgap and band-edge alignment make the monolayer MgX2Se4 a potential photocatalyst for water splitting. Lastly, we show that MgX2Se4 possesses a lower monolayer cleavage energy than that of graphite, indicating easy exfoliation of MgX2Se4 layers from their bulk.