DOI: 10.1143/jjap.38.2603. Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials

Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials

10.1143/jjap.38.2603

Crossref journal-article

IOP Publishing

Japanese Journal of Applied Physics (266)

Abstract

Periodic density functional calculations have been carried out to study the surface structure and polarity of ZnO and also for the band gap modulation of ZnO by doping with various metals such as Be, Mg, Ca, Sr and Co. Our calculations reveal that the relaxation energy for the [0001] O surface is higher than that of the [0001] Zn surface and hence the O-terminated surface can be easily reconstructed. The charge distribution analysis shows that the Zn atoms in the [0001] Zn surface are more metallic and hence this surface cannot form a stable structure. The calculations for the band gap modulation of ZnO suggest that Mg doping is effective for obtaining a wide band gap with a stable structure.

Bibliography

Ammal, Y. O., Momoji Kubo, M. K., Kazuo Teraishi, K. T., Akira Miyamoto, A. M., Masashi Kawasaki, M. K., Mamoru Yoshimoto, M. Y., & Hideomi Koinuma, H. K. (1999). Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials. Japanese Journal of Applied Physics, 38(4S), 2603.

Authors 7

Yasunori Oumi Ammal (first)
Momoji Kubo Momoji Kubo (additional)
Kazuo Teraishi Kazuo Teraishi (additional)
Akira Miyamoto Akira Miyamoto (additional)
Masashi Kawasaki Masashi Kawasaki (additional)
Mamoru Yoshimoto Mamoru Yoshimoto (additional)
Hideomi Koinuma Hideomi Koinuma (additional)

References 21 Referenced 9

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{'key': '', 'first-page': '355', 'volume': '18', 'year': '1997', 'journal-title': 'Nonlinear Opt.'} / Nonlinear Opt. (1997)
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Dates

Type	When
Created	22 years, 10 months ago (Oct. 1, 2002, 6:51 p.m.)
Deposited	2 years, 8 months ago (Dec. 14, 2022, 12:12 p.m.)
Indexed	6 months, 1 week ago (Feb. 21, 2025, 5:34 a.m.)
Issued	26 years, 4 months ago (April 1, 1999)
Published	26 years, 4 months ago (April 1, 1999)
Published Print	26 years, 4 months ago (April 1, 1999)

Funders 0

None

BibTeX

@article{Ammal_1999, title={Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials}, volume={38}, ISSN={1347-4065}, url={http://dx.doi.org/10.1143/jjap.38.2603}, DOI={10.1143/jjap.38.2603}, number={4S}, journal={Japanese Journal of Applied Physics}, publisher={IOP Publishing}, author={Ammal, Yasunori Oumi and Momoji Kubo, Momoji Kubo and Kazuo Teraishi, Kazuo Teraishi and Akira Miyamoto, Akira Miyamoto and Masashi Kawasaki, Masashi Kawasaki and Mamoru Yoshimoto, Mamoru Yoshimoto and Hideomi Koinuma, Hideomi Koinuma}, year={1999}, month=apr, pages={2603} }

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