Tunable Electronic Properties of Two-Dimensional GaSe1-xTex Alloys

In this work, we performed a theoretical study on the electronic properties of monolayer GaSe1-xTex alloys using the first-principles calculations. The substitution of Se by Te results in the modification of a geometric structure, charge redistribution, and bandgap variation. These remarkable effects originate from the complex orbital hybridizations. We demonstrate that the energy bands, the spatial charge density, and the projected density of states (PDOS) of this alloy are strongly dependent on the substituted Te concentration.