Comparative study of ab initio nonradiative recombination rate calculations under different formalisms

Shi, Lin; Xu, Ke; Wang, Lin-Wang

doi:10.1103/PhysRevB.91.205315

Title: Comparative study of ab initio nonradiative recombination rate calculations under different formalisms

Authors:: Shi, Lin; Xu, Ke; Wang, Lin-Wang

Publication Date:: Wed May 27 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1183217

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 91 Journal Issue: 20; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Shi, Lin, Xu, Ke, and Wang, Lin-Wang. Comparative study of ab initio nonradiative recombination rate calculations under different formalisms.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.205315.

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                    Shi, Lin, Xu, Ke, & Wang, Lin-Wang. Comparative study of ab initio nonradiative recombination rate calculations under different formalisms.  United States.  https://doi.org/10.1103/PhysRevB.91.205315

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                    Shi, Lin, Xu, Ke, and Wang, Lin-Wang. Wed .  
"Comparative study of ab initio nonradiative recombination rate calculations under different formalisms".  United States.  https://doi.org/10.1103/PhysRevB.91.205315.

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@article{osti_1183217,

  title        = {Comparative study of ab initio nonradiative recombination rate calculations under different formalisms},

  author       = {Shi, Lin and Xu, Ke and Wang, Lin-Wang},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.91.205315},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 20,

  volume       = 91,

  place        = {United States},

  year         = {Wed May 27 00:00:00 EDT 2015},

  month        = {Wed May 27 00:00:00 EDT 2015}

}

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Works referenced in this record:

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Comment on “Comparative study of ab initio nonradiative recombination rate calculations under different formalisms”

Journal Article Wickramaratne, Darshana ; Shen, Jimmy-Xuan ; Alkauskas, Audrius ; ... - Physical Review B

In a recent article [Phys. Rev. B 91, 205315 (2015)] Shi, Xu, and Wang presented a comparison of several formalisms to calculate nonradiative recombination rates and concluded the “one-dimensional (1D) quantum formula” that was used by Alkauskas et al. [Phys. Rev. B 90, 075202 (2014)] is insufficient to accurately describe nonradiative capture rates. Our analysis of the results of Shi, Xu, and Wang indicates that their conclusions about the 1D quantum formula are unfounded and stem from an error in their calculations. Further, our own calculations demonstrate that the 1D quantum formula approach yields reliable and accurate results for nonradiativemore » recombination rates.« less
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https://doi.org/10.1103/physrevb.97.077301

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Reply to “Comment on ‘Comparative study of ab initio nonradiative recombination rate calculations under different formalisms’ ”

Journal Article Shi, Lin ; Xu, Ke ; Wang, Lin-Wang - Physical Review B

As pointed out by the comments of Wickramaratne et al., there was indeed an algebra error in our original publication [Phys. Rev. B 91, 205315 (2015)] in calculating the 1D model. We have corrected this error, and did a renewed calculation and comparison of the 1D model and other approximated models. The revised comparison provides some insights for the origin of the difference between the full phonon spectrum electron-phonon coupling static formula results and other approximated results, especially for how to evaluate the amplitude of electron-phonon coupling.
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Ab initio Calculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors

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Certain key contributions to the field were not presented in the Introduction section of our recent paper. In addition to the variational method described in Ref. 14 and iterative diagonalization methods in Refs. 15–17, we wish to direct the attention of the reader to other significant efforts that have utilized similar principles for various applications. Reiher and Neugebauer developed a mode-tracking algorithm using the Davidson method for calculating only the modes relevant for vibrational analysis. Similarly, a block-Davidson approach via finite differentiation of the gradient was implemented for calculating hessian-vector products for normal mode analysis. Deglmann and Furche developed amore »« less
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The cost of calculating nuclear hessians, either analytically or by finite difference methods, during the course of quantum chemical analyses can be prohibitive for systems containing hundreds of atoms. In many applications, though, only a few eigenvalues and eigenvectors, and not the full hessian, are required. For instance, the lowest one or two eigenvalues of the full hessian are sufficient to characterize a stationary point as a minimum or a transition state (TS), respectively. We describe here a method that can eliminate the need for hessian calculations for both the characterization of stationary points as well as searches for saddlemore »« less
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Title: Comparative study of ab initio nonradiative recombination rate calculations under different formalisms

Citation Formats

Generating Function Approach to the Calculation of Spectral Band Shapes of Free-Base Chlorin Including Duschinsky and Herzberg–Teller Effects journal, October 2012

Temperature dependent activation energy for electron transfer between biological molecules journal, June 1976

Ab initio Calculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors journal, December 2012

Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene journal, March 2009

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Advances in Chemical Physics book, January 2002

Electron transfer reactions in chemistry. Theory and experiment journal, July 1993

Comparison between static and adiabatic coupling mechanisms for nonradiative multiphonon transitions in semiclassical approximation I. Tunnelling at small relaxation journal, February 1989

Description of nonradiative multiphonon transitions in the static coupling scheme: I. Foundations journal, March 1974

Non-radiative transitions in semiconductors journal, December 1981

Statistics of the Recombinations of Holes and Electrons journal, September 1952

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Crossover from incoherent to coherent electron tunneling between defects in MgO journal, December 2012

Hole Transfer Dynamics from a CdSe/CdS Quantum Rod to a Tethered Ferrocene Derivative journal, March 2014

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

New expressions for the overlap integral of two linear harmonic oscillator wavefunctions journal, December 1982

Tunable and abrupt thermal quenching of photoluminescence in high-resistivity Zn-doped GaN journal, August 2011

Overcoming the doping bottleneck in semiconductors journal, August 2004

Multiphonon Processes in the Nonradiative Decay of Large Molecules journal, June 1970

First-principles theory of nonradiative carrier capture via multiphonon emission journal, August 2014

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Nonradiative multiphonon transitions described by static versus adiabatic coupling scheme in comparison with Landau-Zener's theory journal, August 1982

Ab initiomolecular dynamics for liquid metals journal, January 1993

Luminescence decay in highly excited GaN grown by hydride vapor-phase epitaxy journal, July 2003

Zur Theorie der Störstellenelektronen. II Strahlungslose Übergänge journal, January 1956

Nonradiative capture and recombination by multiphonon emission in GaAs and GaP journal, January 1977

Interactions between Interface Traps in Electron Capture/Emission Processes: Deviation from Charge Pumping Current Based on the Shockley–Read–Hall Theory journal, September 2011

The Physics of Solar Cells book, January 2003

Superlinear increase of photoluminescence with excitation intensity in Zn-doped GaN journal, August 2013

Evaluation of the Zn-O Complex and Oxygen-Donor Electron-Capture Cross Sections in p -Type GaP: Limits on the Quantum Efficiency of Red-Emitting (Zn,O)-Doped Material journal, September 1972

General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects journal, August 2013

Electron-Hole Recombination in Germanium journal, July 1952

First-principle computation of absorption and fluorescence spectra in solution accounting for vibronic structure, temperature effects and solvent inhomogenous broadening journal, July 2014

Generating Function Approach to the Calculation of Spectral Band Shapes of Free-Base Chlorin Including Duschinsky and Herzberg–Teller Effects
journal, October 2012

Temperature dependent activation energy for electron transfer between biological molecules
journal, June 1976

Ab initio Calculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors
journal, December 2012

Nuclear tunneling effects of charge transport in rubrene, tetracene, and pentacene
journal, March 2009

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Advances in Chemical Physics
book, January 2002

Electron transfer reactions in chemistry. Theory and experiment
journal, July 1993

Comparison between static and adiabatic coupling mechanisms for nonradiative multiphonon transitions in semiclassical approximation I. Tunnelling at small relaxation
journal, February 1989

Description of nonradiative multiphonon transitions in the static coupling scheme: I. Foundations
journal, March 1974

Non-radiative transitions in semiconductors
journal, December 1981

Statistics of the Recombinations of Holes and Electrons
journal, September 1952

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Crossover from incoherent to coherent electron tunneling between defects in MgO
journal, December 2012

Hole Transfer Dynamics from a CdSe/CdS Quantum Rod to a Tethered Ferrocene Derivative
journal, March 2014

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

New expressions for the overlap integral of two linear harmonic oscillator wavefunctions
journal, December 1982

Tunable and abrupt thermal quenching of photoluminescence in high-resistivity Zn-doped GaN
journal, August 2011

Overcoming the doping bottleneck in semiconductors
journal, August 2004

Multiphonon Processes in the Nonradiative Decay of Large Molecules
journal, June 1970

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journal, August 2014

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Nonradiative multiphonon transitions described by static versus adiabatic coupling scheme in comparison with Landau-Zener's theory
journal, August 1982

Ab initiomolecular dynamics for liquid metals
journal, January 1993

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Zur Theorie der Störstellenelektronen. II Strahlungslose Übergänge
journal, January 1956

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journal, January 1977

Interactions between Interface Traps in Electron Capture/Emission Processes: Deviation from Charge Pumping Current Based on the Shockley–Read–Hall Theory
journal, September 2011

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book, January 2003

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journal, August 2013

Evaluation of the Zn-O Complex and Oxygen-Donor Electron-Capture Cross Sections in $p$ -Type GaP: Limits on the Quantum Efficiency of Red-Emitting (Zn,O)-Doped Material
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General Time Dependent Approach to Vibronic Spectroscopy Including Franck–Condon, Herzberg–Teller, and Duschinsky Effects
journal, August 2013

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journal, July 1952

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