0000000000724769
AUTHOR
M. Debbichi
Hybrid functional study of structural, electronic and magnetic properties of S-doped ZnO with and without neutral vacancy
Abstract The structural and electronic properties of S-doped ZnO are investigated by density functional theory (DFT) and empirical pseudopotential method (EPM). Using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional with an adjusted mixing coefficient α , we obtain a good agreement on lattice parameters and band gap energy with the available experimental data. We have also investigate the Zn-vacancy effects on the electronic and magnetic properties of S-doped ZnO. Our calculations demonstrate that S impurity prefers to be close to the cation vacancy in the apical position. The magnetic analysis with the HSE functional shows a triplet state character with a total magnetic moment of 1.81 μ…
Interfaces as design tools for the InAs/GaSb/InSb short-period superlattice for mid-infrared emission
We use a standard 8 × 8 envelope-function approximation (EFA) formalism taking into account the effect of anisotropic and other interface (IF) interactions to investigate the electronic and optical properties of short-period superlattice laser structures (InAs/GaSb/InSb)×N grown on a GaSb substrate. We find that the band gaps numerically calculated at different temperatures give a good fitting with the experimental data confirming the model used. The calculated modal gain demonstrates that it is possible to achieve lasing operation at room temperature for N > 12 and for a reasonable total optical loss αt = 25 cm−1. Therefore, the 8 × 8 EFA formalism with IF design serves as a tool to model…