Abstract
Two-dimensional (2D) materials have attracted considerable attention due to their application in nanoscale devices. The intrinsic physical properties of 2D materials are crucial for their practical applications. In this work, the structural, electronic, mechanical and piezoelectric properties of transition metal dichalcogenide (TMD) monolayer alloys were investigated using first-principles calculations. The results show that for MX2(1-x)Y2x (where M = Cr, Mo and W; and X, Y = S, Se and Te) monolayer alloys, the electronic, mechanical and piezoelectric properties greatly depend on the composition. The band gap decreases with increasing x in MX2(1-x)Y2x alloys if the Y atom has a larger atomic number than the X atom. The in-plane stiffness and piezoelectric coefficients of 2D MX2(1-x)Y2x alloys lie in the range between that of MX2 to MY2 monolayers. Thus, these properties can be finely tuned by modifying the chemical composition. These results provide a useful guideline for the design of nanoscale devices based on 2D TMD alloys.
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