Electronic and Optical Properties of Multilayer PtSe2

Two-dimensional materials arouse ever greater interest in the scientific community due to their electronic and optical properties. Among these 2D materials, the 2D family of transition metal dichalcogenides (TMDs) offers great potential for applications in optoelectronics and nanotechnology. Of these TMD nanomaterials, platinum diselenide PtSe2 has been extensively studied since the successful synthesis of a PtSe2 monolayer in 2015. In this chapter, the multilayer PtSe2 is investigated with first-principle calculations. In order to calculate the optical properties of the system, we first determine its dielectric function. From this, we can extract other optical functions, such as refractive index, extinction coefficient, absorption coefficient, and reflectivity. A good description of these properties can be enhanced by a detailed study of the material’s band structure.