Precise Radiative Lifetimes in Bulk Crystals from First Principles: The Case of Wurtzite GaN

Abstract

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.

References in corpus (14)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Optimized norm-conserving Vanderbilt pseudopotentials
• The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential table
• Yambo: an \textit{ab initio} tool for excited state calculations
• Many-body perturbation theory calculations using the yambo code
• Theory and it ab initio calculation of radiative lifetime of excitons in semiconducting carbon nanotubes
• Efficient $\mathcal{O}(N^2)$ approach to solve the Bethe-Salpeter equation for excitonic bound states
• Interlayer coupling and gate-tunable excitons in transition metal dichalcogenide heterostructures
• Ultrafast Hot Carrier Dynamics in GaN and its Impact on the Efficiency Droop
• Ab Initio Calculations of Exciton Radiative Lifetimes in Bulk Crystals, Nanostructures and Molecules
• Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides
• Optical properties of periodic systems within the current-current response framework: pitfalls and remedies

Cited by in corpus (3)

• Exciton-Phonon Interaction and Relaxation Times from First Principles
• Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN
• Intrinsic exciton transport and recombination in single-crystal lead bromide perovskite