In this study, the structural, electronic, and thermoelectric properties of pure NiO and Cu-doped NiO were investigated. The structural and optoelectronic properties of nickel oxide and in the supercell containing 32 atoms CuNi₁₅O₁₆ were obtained by density functional theory (DFT) using the generalized gradient approximation (GGA) with the Hubbard correction potential U. The theoretical results obtained using the quantum espresso code show that the ferromagnetic character of the supercell structure is more stable than the antiferromagnetic configuration, and incorporating copper in the NiO matrix reduces the spin-up band structure. The value of the band gap channel is approximately 1.7 eV. The spin-down states cross the Fermi level and indicate the half-metal character of the CuNiO alloys. These results suggest that Cu-doped NiO is a potential candidate for infrared light and spintronic applications. The transport coefficients of the nickel oxide and copper doped NiO were calculated using the semi-classical Boltzmann theory implemented in BoltzTraP code. The thermoelectric properties, such as the Seebeck coefficient, power factor, and figure of merit, are calculated with respect to the chemical potential and carrier concentration in the temperature range of 300 K–800 K. We found an increase in the factor of merit and switching of NiO oxide from n-type to p-type after copper incorporation.

This paper presents experimental and theoretical studies of binary semiconductor CdS, Zn:CdS, and (Zn-Ni) co-doped CdS. Thin films of pure CdS, Cd₃₅ZnS₃₆, and Cd₃₄ZnNiS₃₆ alloys grown by sol–gel spin coating were analyzed using x-ray diffraction, EDX, and UV–vis spectroscopy. The experimental results show the success of growing nanomaterials in hexagonal structures with crystallite sizes ranging from 1.6 to 2.11 nm and possessing band gaps in the region 2.30–2.49 eV. Additionally, we investigate the structural and optoelectronic properties of these materials in the ground state using the density functional theory implemented in the WIEN2k software. The first principles calculations confirmed that the structural and optical properties of CdS align with the experimental results. For nanostructure Cd₃₅ZnS_36, the lattice parameters decrease, and the band gap increases to 2.85 eV with Zn doping. The (Zn-Ni) co-doped CdS structure optimization shows that the ferromagnetic configuration is more stable than the non-magnetic structure. The spin-polarized band structure investigations reveal that the majority spin-up channel is about 2.79 eV while the minority spin-down channel is around 2.19 eV. These results increase the importance of Zn:CdS and CdZnNiS alloys for optoelectronic and spintronic applications. The calculated optical properties of CdS, Zn:CdS, and (Zn-Ni) co-doped CdS show slight changes in refractive index and extinction coefficient with the doping and a quantitative agreement with the experimental findings.

This paper presents a theoretical study of the structural, electronic, and elastic properties of gallium-doped CuInSe₂ using the GGA exchange-correlation functional with the Hubbard correction for five Ga compositions: 0, 0.25, 0.5, 0.75, and 1. The found lattice parameters decrease with gallium composition and obey Vegard’s law. Traditional DFT calculations fail to explain the band structure of Copper Indium Gallium Selenide compounds (CIGS). The use of Hubbard corrections of d-electrons of copper, indium, gallium, and p-electrons of selenium opens the gap, showing a semiconductor’s behavior of CuInGaSe2 alloys in the range 1.04 eV to 1.88 eV, which are in good agreement with available experimental data and current theory using an expensive hybrid exchange-correlation functional. The obtained formation energies for the different gallium compositions are close to −1 eV/atom, and the phonon spectra indicate the thermodynamic stability of these alloys. The values of the elastic constant satisfy the Born elastic stability conditions, suggesting that these compounds are mechanically stable. Moreover, we compute the bulk modulus (B), shear modulus (G), Young’s modulus (E), Poisson ratio (p), Pugh’s ratio (r), and average Debye speed ($v$), and the Debye temperature (${\mathsf{\Theta }}_{\mathrm{D}}$) with the Ga composition. There is a symmetry between our results and the experimental data, as well as earlier simulation results.