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

Zhang, Hai‐Shan; Shi, Lin; Yang, Xiao‐Bao; Zhao, Yu‐Jun; Xu, Ke; Wang, Lin‐Wang

doi:10.1002/adom.201700404

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 · Tue Sep 12 00:00:00 EDT 2017 · Advanced Optical Materials

DOI:https://doi.org/10.1002/adom.201700404· OSTI ID:1389685

Zhang, Hai‐Shan ^[1]; Shi, Lin ^[2]; Yang, Xiao‐Bao ^[3]; Zhao, Yu‐Jun ^[3]; Xu, Ke ^[4]; Wang, Lin‐Wang ^[5]

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
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
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
Materials Sciences Division Lawrence Berkeley National Laboratory One Cyclotron Road, Mail Stop 66 Berkeley CA 94720 USA

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.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1389685

Journal Information:: Advanced Optical Materials, Journal Name: Advanced Optical Materials Journal Issue: 21 Vol. 5; ISSN 2195-1071

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: Germany

Language:: English

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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