Tuning of Electronic and Optical Properties of PtS2 Monolayer Using Stacking Engineering

Abstract

The present study investigates the influence of layer thickness and stacking engineering on the electronic, structural, and optical properties of monolayer PtS2 using the density functional theory calculations. The monolayer PtS2 (m‐PtS2) is found to possess an indirect bandgap, 1.73 eV, which reduces to 0.67 eV for bilayer PtS2 (b‐PtS2). Impact of stacking engineering on the electronic and optical properties is explored through six different stacking patterns and the AA1 configuration is found to be most stable displaying the highest reflectance and refractive index values. Moreover, this PtS2 bilayer structure demonstrates promising light absorption capability over a wide range (2–12 eV) with the position of absorption edge showing a redshift as the layers number increases. These computed electronic and optical properties of monolayer PtS2 validate it as a prospective material for future optoelectronic devices.