Abstract
A comparison of two first-principles methodologies, (1) molecular dynamics (MD) sampling and (2) time integration along progression of subsequently occupied excited states for computing emission spectra of semiconductors at different levels of accuracy is presented. Photoluminescence (PL) linewidth broadening is calculated to account for the motion of ionic positions. (1) In the MD sampling method, excited state lifetimes are assumed to be very short due to quick cascade thermalization, leading to intense PL peaks in semiconductors at transition energies corresponding to the bandgap energy of the materials, according to Kasha’s rule. Nuclear motion is modeled via adiabatic MD within VASP software. During MD, electronic orbital energies fluctuate through time according to electron–phonon coupling terms. A sampling of possible radiative transition energies along the MD trajectory contributes to PL line width inhomogeneous broadening σ1. Optically allowed transitions along fluctuating transition energies fou...
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