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Theoretical analysis on yellow emission of gallium nitride with vacancy defects or impurities

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Abstract

The absorption and the emission spectra of wurtzite GaN with some vacancy defects or impurities (VGa, VGa–ON, VGa–H, VN, VN–H, CGa, CN, Ci, SiGa, ON) were calculated by using TDDFT method with cluster models. Ga26N26H50 cluster is chosen as a basic cluster according to the predicted energy gap. The TD-B3LYP calculation results show that yellow emission of about 2.2 eV of GaN material attributes to the presence of VGa–ON complex. The other vacancy defects or impurities bring out emission of about 2.0–2.1 eV or have no effect on yellow emission of GaN.

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Acknowledgments

We gratefully acknowledge financial support from the Natural Science Foundation of China (20673019, 20303002), the key project of the Fujian Province (2005HZ01-2-6), the Foundation of State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences (20090060), and the Natural Educational Department Foundation of the Ph.D. Unit (20050386003).

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Authors and Affiliations

  1. College of Chemistry and Chemical Engineering, Fuzhou University, 350108, Fuzhou, Fujian, People’s Republic of China

    Xiao-Lin Hu, Jun-Qian Li, Yong-Fan Zhang, Hao-Hong Li & Yi Li

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  1. Xiao-Lin Hu
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  2. Jun-Qian Li
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Correspondence to Jun-Qian Li.

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Hu, XL., Li, JQ., Zhang, YF. et al. Theoretical analysis on yellow emission of gallium nitride with vacancy defects or impurities. Theor Chem Acc 123, 521–525 (2009). https://doi.org/10.1007/s00214-009-0583-3

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