A DFT study of the effects of Sc doping on electronic and optical properties of CdS nanoparticles

Abstract

In the present work a systematic study was carried out to understand the influence of Sc doping on electronic and optical properties of CdS nanoparticles. The geometry optimization and symmetry computation for CdS and Sc doped CdS nanoparticles using Density Functional Theory (DFT) on B3LYP level with the QZ4P for Cd and DZ2P for sulphur and Sc were performed by Amsterdam Density Functional (ADF). The results show that HOMO-LUMO gap as well as electronic and optical properties of CdS clusters vary with Sc doping. The HOMO-LUMO gap is affected by the dopant and its value decreases to 0.6 eV. Through considering the numerical integration scheme in the ADF package, we investigated different vibrational modes and our calculated Raman and IR spectra are consistent with the reported result. The calculated IR and Raman peaks of CdS and Sc doped CdS clusters were in the range of 100 to 289 cm −1 , 60 cm −1 to 350 cm −1 and 99 cm −1 to 282 cm −1 , 60 cm −1 to 350 cm −1 , respectively, which was also confirmed by experiment as well as a blue shift occurrence. Subsequently, for deeper research of pure and doped CdS clusters, their absorption spectra were calculated using time-dependent DFT method.

Synthesis and application of novel N, Si-carbon dots for the ratiometric fluorescent monitoring of the antibiotic balofloxacin in tablets and serum

“…To verify the PET process between the N, Si-CDs and BLFX, the LUMO and HOMO energy levels of the BLFX molecule and N, Si-CDs were calculated. [52][53][54] First, for the BLFX molecule, DFT calculations were performed using the Gaussian 09 program based on the B3LYP level. The molecular orbital diagram of DFT is shown in Fig.…”

First-principles study of structure, electrical and magnetic properties of Sc doped armchair Silicene nanoribbons

“…The geometry optimization and symmetry computation for CdS and Sc doped CdS nanoparticles using Density Functional Theory (DFT). The results show that HOMO-LUMO gap as well as electronic and optical properties of CdS clusters vary with Sc doping [20]. It is found that the thickness change of the scandium layer will bring great in uence on a higher transconductance with analysis of the RF performance of novel Sc-Doped GaN high-electron-mobility transistors (HEMTs) [21].…”