Theoretical study of structural, electronic and optical properties of InxGa1-xN alloys

Effect of in content on thermoelectric performance of In Ga1−N alloys: Hybrid density functional theory study based on realistic models

“…In particular, at the B3LYP-17 level, the direct band gaps of GaN and InN are close to the experimental values, as shown in [46], b: Ref. [17], c: Ref. [47], d: Ref.…”

“…The elemental compositions of ternary In x Ga 1−x N compounds have important effects on their physical properties but also on the epitaxial growth process [45]. The variations in the lattice parameters as functions of the In content have been experimentally demonstrated [46,47] and predicted in several DFT computational studies [44,17]. Our results are shown in the left panel of Fig.…”

“…In order to assess the computational setup, preliminary characterization of the structural and electronic properties of the binaries was performed. The good agreement between the B3LYP-17 results and experimental data is shown in Table 1 in the Supplementary Information [17,43,44], where the optimized lattice parameters are also reported.…”

“…Many theoretical studies [15,16,17,18,19] have explored these materials from different perspectives in order to explain and rationalize experimentally observed phenomena.…”

Effect of mixed halide contents on structural, electronic, optical and elastic properties of CsSnI3−xBrx for solar cell applications: first-principles study

“…Onn the other hand imaginary part e 2 represents the absorption ability and behavior of these materials show the energy gain for the photovoltaic devices [37]. Basically, it gives us information that how a material response when a disturbance is caused by electromagnetic radiation.…”