Effect of geometry on the energetic properties of stoichiometric CdSe clusters.

contextII-VI semiconductor materials (CdSe belongs to this class of materials) exhibit unique electronic and optical properties arising from quantum confinement effects. The optical characteristics of these materials can be tuned by modulating the size of the constituent nanoparticles. CdSe is known for its narrow bulk band gap (~ 1.6 eV) and relatively large exciton Bohr radius (~ 5.4 nm). The clusters of CdSe hold significant potential for applications in novel light emitters, next-generation solar cells, sensor technologies, and biomedical diagnostics. Thus, the determination of energetic and quantum-chemical parameters for CdSe clusters with different geometries (linear, ring, and 3D) is highly valuable. Given the limited information regarding the impact of geometries change from linear (1D) to three-dimensional (3D) geometries on the energetic parameters and stability of Cd

methodsAll calculations including geometry optimization and energy spectra of the CdSe were made using density functional theory (DFT). The GGA + PBE approximation was used to describe the exchange-correlation energy of the electronic subsystem with Hubbard corrections (GGA + U). Initially, structural optimization and electronic band structure calculations were performed for bulk CdSe to estimate the appropriate Hubbard corrections (U). A plane-wave cut-off energy E