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Title: First‐Principles Calculations of Quantum Efficiency for Point Defects in Semiconductors: The Example of Yellow Luminance by GaN: C N +O N and GaN:C N

Journal Article · · Advanced Optical Materials
 [1];  [2];  [3];  [3];  [4];  [5]
  1. Suzhou Institute of Nano‐Tech and Nano‐Bionics Chinese Academy of Sciences Suzhou 215123 P. R. China, Department of Physics and Key Laboratory of Advanced Energy Storage Materials of Guangdong Province South China University of Technology Guangzhou 510640 P. R. China
  2. Suzhou Institute of Nano‐Tech and Nano‐Bionics Chinese Academy of Sciences Suzhou 215123 P. R. China
  3. Department of Physics and Key Laboratory of Advanced Energy Storage Materials of Guangdong Province South China University of Technology Guangzhou 510640 P. R. China
  4. Suzhou Institute of Nano‐Tech and Nano‐Bionics Chinese Academy of Sciences Suzhou 215123 P. R. China, Suzhou Nanowin Science and Technology Co., Ltd. Suzhou 215123 P. R. China
  5. Materials Sciences Division Lawrence Berkeley National Laboratory One Cyclotron Road, Mail Stop 66 Berkeley CA 94720 USA
+ Show Author Affiliations

Abstract Point defects play an important role in the photoelectrical properties of semiconductor materials, and they can be luminescence centers. However, the relationships among the observed luminescence wavelengths, intensities, and the microscopic processes are in most cases unknown, or depend heavily on parameter fitting. In this work, the light‐emitting quantum efficiencies for point defects using ab initio density functional theory are calculated. The study of radiation recombination for electrons and nonradiation recombination for holes is reported here. The results show that the defect C N transition between “−” and “0” charged levels and the defect C N +O N transition between “0” and “+” charged levels both may be responsible for the yellow luminescence (YL) which is observed in experiment. Moreover, the calculation shows significant thermal quenching of the YL starting at 480 K due to re‐excitation of hole into the valence band from the point defects, which is in relatively good agreement with the experimentally observed value. This work shows that it is possible to use ab initio calculations to understand the microscopic mechanisms and the competitions among different channels for the light emissions caused by defects.

Sponsoring Organization:
USDOE
Grant/Contract Number:
DE‐AC02‐05CH11231
OSTI ID:
1389685
Journal Information:
Advanced Optical Materials, Journal Name: Advanced Optical Materials Vol. 5 Journal Issue: 21; ISSN 2195-1071
Publisher:
Wiley Blackwell (John Wiley & Sons)Copyright Statement
Country of Publication:
Germany
Language:
English
Citation Metrics:
Cited by: 27 works
Citation information provided by
Web of Science

References (43)

Contributions from gallium vacancies and carbon-related defects to the “yellow luminescence” in GaN journal May 2003
Zero-phonon line and fine structure of the yellow luminescence band in GaN journal July 2016
Acceptors in undoped GaN studied by transient photoluminescence journal January 2003
Carbon as a source for yellow luminescence in GaN: Isolated C N defect or its complexes journal October 2015
Ab initio Calculations of Deep-Level Carrier Nonradiative Recombination Rates in Bulk Semiconductors journal December 2012
Hybrid functionals based on a screened Coulomb potential journal May 2003
Crystal Growth and Conductivity Control of Group III Nitride Semiconductors and Their Application to Short Wavelength Light Emitters journal September 1997
Competition between band gap and yellow luminescence in undoped GaN grown by MOVPE on sapphire substrate journal January 2001
Hydrogen-carbon complexes and the blue luminescence band in GaN journal January 2016
Relationships between the nonradiative multiphonon carrier-capture properties of deep charged and neutral centres in semiconductors journal December 1976
The analysis of a plane wave pseudopotential density functional theory code on a GPU machine journal January 2013
Donor-acceptor pair recombination in GaN journal February 1971
Radiative carrier lifetime, momentum matrix element, and hole effective mass in GaN journal February 1997
Yellow Luminescence of Gallium Nitride Generated by Carbon Defect Complexes journal February 2013
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
Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines journal October 2013
High Breakdown Voltage Achieved on AlGaN/GaN HEMTs With Integrated Slant Field Plates journal September 2006
Carbon impurities and the yellow luminescence in GaN journal October 2010
Impact of deep levels on the electrical conductivity and luminescence of gallium nitride codoped with carbon and silicon journal September 2005
Tunable and abrupt thermal quenching of photoluminescence in high-resistivity Zn-doped GaN journal August 2011
Absorption, Reflectance, and Luminescence of GaN Epitaxial Layers journal August 1971
Overcoming the doping bottleneck in semiconductors journal August 2004
The rate of radiative recombination in the nitride semiconductors and alloys journal September 1999
First-principles theory of nonradiative carrier capture via multiphonon emission journal August 2014
Electronic and structural properties of GaN grown by hydride vapor phase epitaxy journal July 1996
Analysis of the temperature and excitation intensity dependencies of photoluminescence in undoped GaN films journal August 2001
Contribution of dislocations to carrier recombination and transport in highly excited ELO and HVPE GaN layers journal June 2006
Absorption coefficient, energy gap, exciton binding energy, and recombination lifetime of GaN obtained from transmission measurements journal November 1997
Luminescence properties of defects in GaN journal March 2005
Long-lasting photoluminescence in freestanding GaN templates journal July 2003
Frequency-Dependent Spontaneous Emission Rate from CdSe and CdTe Nanocrystals: Influence of Dark States journal December 2005
Carbon defects as sources of the green and yellow luminescence bands in undoped GaN journal December 2014
Ab initiomolecular dynamics for liquid metals journal January 1993
Mechanisms of recombination in GaN photodetectors journal August 1996
Two charge states of dominant acceptor in unintentionally doped GaN: Evidence from photoluminescence study journal December 2002
Fundamental energy gap of GaN from photoluminescence excitation spectra journal July 1974
Properties of the yellow luminescence in undoped GaN epitaxial layers journal December 1995
Some effects of oxygen impurities on AlN and GaN journal December 2002
First-principles theory of acceptors in nitride semiconductors: First-principles theory of acceptors in nitride semiconductors journal April 2015
Fabrication of extremely thermal-stable GaN template on Mo substrate using double bonding and step annealing process journal August 2016
Strain effects in group-III nitrides: Deformation potentials for AlN, GaN, and InN journal September 2009
Mechanism of Yellow Luminescence in GaN journal December 1980

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