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Gallium nitride (GaN) is a key semiconductor for solid-state lighting, but its radiative processes are not fully understood. Here we show a first-principles approach to accurately compute the radiative lifetimes in bulk uniaxial crystals, focusing on wurtzite GaN. Our computed radiative lifetimes are in very good agreement with experiment up to 100 K. We show that taking into account excitons (through the Bethe-Salpeter equation) and spin-orbit coupling to include the exciton fine structure is essential for computing accurate radiative lifetimes. A model for exciton dissociation into free carriers allows us to compute the radiative lifetimes up to room temperature. Our work enables precise radiative lifetime calculations in III-nitrides and other anisotropic solid-state emitters.
Significant differences exist among literature for thermal conductivity of various systems computed using molecular dynamics simulation. In some cases, unphysical results, for example, negative thermal conductivity, have been found. Using GaN as an e
Using first-principles calculations, we explored all the 21 defect-pairs in GaN and considered 6 configurations with different defect-defect distances for each defect-pair. 15 defect-pairs with short defect-defect distances are found to be stable dur
While cadmium telluride (CdTe) thin films are being used in solar cell prototyping for decades, the recent advent of two-dimensional (2D) materials challenges the fundamental limit for thickness of conventional CdTe layers. Here, we report our theore
We combine ab initio simulations and Raman scattering measurements to demonstrate explicit anharmonic effects in the temperature dependent dielectric response of a NaCl single crystal. We measure the temperature evolution of its Raman spectrum and co
We calculate the bulk photovoltaic response of the ferroelectrics BaTiO$_3$ and PbTiO$_3$ from first principles by applying shift current theory to the electronic structure from density functional theory. The first principles results for BaTiO$_3$ re