Structural, spectral and optical properties of rocksalt Al,Mn-doped CdO: experimental and DFT studies

Nano-crystalline Cd0.95−x Mn0.05 Alx O (x = 0, 0.02, 0.04, 0.06, 0.08, 0.10) semiconductors were synthesized by sol-gel technique. These samples are characterized via X-ray diffraction (XRD), scanning electron microscope (SEM) and Fourier-transform infrared spectroscopy (FTIR) methods. XRD analyses show that the samples have pure rocksalt structure, which is typical for cadmium oxide (CdO). SEM micrographs show that the Al,Mn-doped CdO nanoparticles are cubic with rocksalt structures. The presence of bands at 499, 615 and 660 cm−1 observed in the FTIR spectrum correspond to the stretching of CdO. In addition, the optical properties of nanoparticles were performed as experimentally and theoretically. The optical band gaps of nanoparticles were measured between 1.87 and 2.34 eV, while calculated as 1.19 eV for Mn-doped CdO nanoparticle and 2.13 eV for Mn,Al-doped CdO nanoparticle at lanl2dz and pm6 basis sets. The optical studies showed that the Mn-doped reduces band gap, while Al-doped increases.