skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Journal Article · · Physical Review B
 [1];  [1];  [2];  [1]
  1. Univ. of California, Santa Barbara, CA (United States)
  2. Center for Physical Sciences and Technology, Vilnius (Lithuania)

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 nonradiative recombination rates.

Research Organization:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0010689; AC02-05CH11231
OSTI ID:
1544319
Alternate ID(s):
OSTI ID: 1422447
Journal Information:
Physical Review B, Vol. 97, Issue 7; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

References (5)

First-principles theory of nonradiative carrier capture via multiphonon emission journal August 2014
Comparative study of ab initio nonradiative recombination rate calculations under different formalisms journal May 2015
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
Hybrid functionals based on a screened Coulomb potential journal May 2003
Ab initiomolecular dynamics for liquid metals journal January 1993

Cited By (3)

Beyond the one-dimensional configuration coordinate model of photoluminescence journal October 2019
Anharmonic Lattice Relaxation during Non-radiative Carrier Capture text January 2019
Beyond the one-dimensional configuration coordinate model of photoluminescence text January 2019

Similar Records

Reply to “Comment on ‘Comparative study of ab initio nonradiative recombination rate calculations under different formalisms’ ”
Journal Article · Fri Feb 23 00:00:00 EST 2018 · Physical Review B · OSTI ID:1544319

Iodine Vacancies do not Cause Nonradiative Recombination in Halide Perovskites
Journal Article · Fri Mar 24 00:00:00 EDT 2023 · PRX Energy · OSTI ID:1544319

Anharmonic multi-phonon nonradiative transition: An ab initio calculation approach
Journal Article · Wed May 13 00:00:00 EDT 2020 · Science China. Physics, Mechanics & Astronomy · OSTI ID:1544319