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

标题

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

作者

作者:Zhang, HS (Zhang, Hai-Shan)^[1,2,3 ]; Shi, L (Shi, Lin)^[1 ]; Yang, XB (Yang, Xiao-Bao)^[2,3 ]; Zhao, YJ (Zhao, Yu-Jun)^[2,3 ]; Xu, K (Xu, Ke)^[1,4 ]; Wang, LW (Wang, Lin-Wang)^[5 ]

期刊信息

摘要

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.

关键词

作者关键词:quantum efficiencies; DFT calculations; point defects; III-V semiconductors; radiation recombination; non-radiation recombination

作者信息

作者信息

通讯作者地址:Shi, L (通讯作者)

Chinese Acad Sci, Suzhou Inst Nanotech & Nanobion, Suzhou 215123, Peoples R China.   增强组织信息的名称     Chinese Academy of Sciences

通讯作者地址:Wang, LW (通讯作者)

Lawrence Berkeley Natl Lab, Div Mat Sci, One Cyclotron Rd,Mail Stop 66, Berkeley, CA 94720 USA.   增强组织信息的名称     United States Department of Energy (DOE)     Lawrence Berkeley National Laboratory

地址:

	[ 1 ] Chinese Acad Sci, Suzhou Inst Nanotech & Nanobion, Suzhou 215123, Peoples R China   增强组织信息的名称     Chinese Academy of Sciences
	[ 2 ] South China Univ Technol, Dept Phys, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 3 ] South China Univ Technol, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Guangdong, Peoples R China   增强组织信息的名称     South China University of Technology
	[ 4 ] Suzhou Nanowin Sci & Technol Co Ltd, Suzhou 215123, Peoples R China
	[ 5 ] Lawrence Berkeley Natl Lab, Div Mat Sci, One Cyclotron Rd,Mail Stop 66, Berkeley, CA 94720 USA   增强组织信息的名称     Lawrence Berkeley National Laboratory     United States Department of Energy (DOE)

电子邮件地址:lshi2007@sinano.ac.cn; lwwang@lbl.gov

出版商

WILEY-V C H VERLAG GMBH, POSTFACH 101161, 69451 WEINHEIM, GERMANY

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