A Computational Investigation of Electronic Structure and Optical Properties of AlCuO2 and AlCu0.96Fe0.04O2: A First Principle Approach

Gram-scale solvothermal synthesis of Fe-doped CuCoO2 nanosheets and improvement of the oxygen evolution reaction performance

“…Therefore, we proposed that Fe cations entered the crystal structure and substituted part of Cu cations. This result is consistent with the previous research on Fe-doped CuAlO 2 49 and Ca-doped CuCoO 2 . 30,50 As a result of Fe doping, the substitutional defect of “Fe Cu ” will be generated in CCO, which has a positive charge.…”

Investigation of Structural, Electronic and Optical Properties of Na2InAgCl6, K2InAgCl6, and Rb2InAgCl6 Lead-Free Halide Double Perovskites Regarding with Cs2InAgCl6 Perovskites Cell and a Comparative Study by DFT Functionals

“…Withal, it must be noted for optimization structure showing in Figures 1a to 1d which were taken after simulation GGA with RPBE which has been considered as the standard functional of DFT having heavy metal atoms in crystal. But the GGA with PBE, which has estimated the most accurate and acceptable DFT functional for calculating the electronic structure of heavy metals containing crystals [30][31][32][33][34] shows very close magnitude of band gap.…”

Investigation of Structural, Electronic, and Optical Properties of CdAg2GeSe4 and HgAg2GeSe4 Amazing Photocatalyst Regarding with ZnAg2GeSe4 and a Comparative Study by DFT Functionals

“…To illustrate the absorption energy of methylene blue by crystal, the adsorption energy can be calculated using the Density Functional Theory (DFT) functionals which is one of the efficacy ways for conveying the catalysis (11)(12)(13)(14)(15), and make a comparative study. In addition, the Generalized Gradient Approximation (GGA) functional of DFT depends on the electron density of materials so that it is use to calculate the electronic structure, optimized geometry of molecule and adsorption energy even catalytic energy (16)(17)(18)(19). The Generalized Gradient Approximation (GGA) with Perdew Burke Ernzerhof (PBE) is satisfactory and acceptable method for determination the electronic band structure (7,18,19).…”

“…In addition, the Generalized Gradient Approximation (GGA) functional of DFT depends on the electron density of materials so that it is use to calculate the electronic structure, optimized geometry of molecule and adsorption energy even catalytic energy (16)(17)(18)(19). The Generalized Gradient Approximation (GGA) with Perdew Burke Ernzerhof (PBE) is satisfactory and acceptable method for determination the electronic band structure (7,18,19). But the GGA with PBE has a small doubt to calculate the band structure when the crystal contains the heavy atom which makes a barrier of electro-magnetic spin from upward and down ward force.…”