A comparative study of ab initio nonradiative recombination rate calculations under different formalisms

Abstract

Nonradiative carrier recombination is of both great applied and fundamental importance.But the correct ab initio approaches to calculate it remains to be inconclusive. Here we used 5 different formalisms to calculate the nonradiative carrier recombinations of two complex defect structures GaP:Zn_Ga-O_P and GaN:Zn_Ga-V_N, and compared the results with experiments.In order to apply different multiphonon assisted electron transition formalisms, we have calculated the electron-phonon coupling constants by ab initio density functional theory for all phonon modes. Compared with different methods, the capture coefficients calculated by the static coupling theory are 4.30*10^-8 and 1.46*10^-7 cm^3/s for GaP:Zn_Ga-O_P and GaN:Zn_Ga-V_N, which are in good agreement with the experiment results, 4*10^-8 and 3.0*10^-7 cm^3/s respectively. We also provided arguments for why the static coupling theory should be used to calculate the nonradiative decays of semiconductors.

arXiv comment26 pages, 12 figures

References in corpus (1)

• First-principles theory of nonradiative carrier capture via multiphonon emission

Cited by in corpus (20)

• Role of excited states in Shockley-Read-Hall recombination in wide-band-gap semiconductors
• Nonrad: Computing Nonradiative Capture Coefficients from First Principles
• Luminescence quenching via deep defect states: A recombination pathway via oxygen vacancies in Ce-doped YAG
• Effective Lifetime of Non-Equilibrium Carriers in Semiconductors from Non-Adiabatic Molecular Dynamics Simulations
• Imperfections are not 0 K: free energy of point defects in crystals
• Anharmonic Lattice Relaxation during Non-radiative Carrier Capture
• Impact of metastable defect structures on carrier recombination in solar cells
• Carrier recombination mechanism at defects in wide band gap two-dimensional materials from first principles
• Suppression of compensating native defect formation during semiconductor processing via excess carriers
• Carrier providers or carrier killers: the case of Cu defects in CdTe solar cells
• Assessing carrier mobility, dopability, and defect tolerance in the chalcogenide perovskite BaZrS${}_3$
• Rational Design of Efficient Defect-Based Quantum Emitters
• Detection and modeling of hole capture by single point defects under variable electric fields
• Beyond the one-dimensional configuration coordinate model of photoluminescence
• Metastability of Mn${}^{3+}$ in ZnO driven by strong $d$(Mn) intrashell Coulomb repulsion: experiment and theory
• First-principles study of intrinsic and hydrogen point defects in the earth-abundant photovoltaic absorber Zn3P2
• Mechanism of $E_{\gamma }^{\prime }$ Defect Generation in Ionizing-irradiated $a$-SiO${}_2$: The Nonradiative Carrier Capture-Structural Relaxation Model
• A quantum model of charge capture and release onto/from deep traps
• Approximate Excited-State Potential Energy Surfaces for Defects in Solids
• "One defect, one potential" strategy for accurate machine learning prediction of defect phonons