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.

Detailed investigations on stability and optoelectronic characteristics of the 1T-PdS2 monolayer

“…Among these, the layered transition metal dichalcogenides (TMDCs) have stimulated many researchers owing to their exceptional characteristics including high flexibility, ultra-high carrier mobility, high structural stability, fast switching operation at room temperature, large absorption coefficient, etc [9,10]. Most importantly, these materials have bandgap in the range of 1-2 eV, that can further be modified through external strain [11,12], electric field [13], stacking [14], modulation in magnetic ordering [15], and defects [16], which make them suitable materials for optoelectronics, photovoltaic, and thermoelectric devices [17,18]. These 2D TMDCs have the generic formula MX 2 , where M denotes a layer made up of transition metal atoms and X denotes chalcogen atoms like sulphur (S), selenium (Se), and tellurium (Te).…”