Structural and Dynamical Properties, Lattice Dynamical CdS, CdSe, and CdTe

Buddhi Sagar Pandit

dielectric, lattice, dynamical properties

The structural, dynamical, dielectric, lattice and thermodynamic properties on zinc-blende Cd???? (????=S, Se, Te) are examined using the density-functional theory. We evaluate our calculated lattice constants and bulk modulus in comparison to previously published data from theory and experiment. Electronic dielectric tensors, Born effective charges, phonon frequencies, and longitudinal opticaltransverse optical splitting are all calculated using the linear-response approach. The structural and dynamical properties of materials like CdS (cadmium sulfide), CdSe (cadmium selenide), and CdTe (cadmium telluride) are of great interest due to their applications in various fields, including optoelectronics, photovoltaics, and catalysis.