First-Principles Study of Penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) Monolayer with Highly Anisotropic Electronic and Optical Properties

Abstract

semiconducting materials with anisotropic physical properties have induced lively interest due to their application in the field of polarizing devices. Herein, we have designed a family of penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers and predicted the electronic and optical properties based on the first-principles calculation. The results suggest that the penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers are indirect-gap semiconductors with a medium bandgap of 2.29−2.66 eV. The penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers own a remarkable mechanical anisotropy with a high Young's modulus anisotropic ratio (3.0). In addition, the penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers exhibit a high anisotropy ratio of hole/electron mobility in the x and y directions (1.16−3.54). The results calculated by the G 0 W 0 +BSE method indicate that the single-layers also bear a salient optical anisotropy ratio (1.56−2.11). The integration of the anisotropic electronic, optical, and mechanical properties entitles penta-PtXY (X = Se, Te; Y = S, Te; X ≠ Y) monolayers as potential candidates in multifunctional polarized nanodevices.