Periodic boundary quantum chemical study on ZnO ultra-violet laser emitting materials

Yasunori Oumi; Hiromitsu Takaba; S. Salai Cheettu Ammal; Momoji Kubo; Kazuo Teraishi; Akira Miyamoto; Masashi Kawasaki; Mamoru Yoshimoto; Hideomi Koinuma

doi:10.1143/jjap.38.2603

Periodic boundary quantum chemical study on ZnO ultra-violet laser emitting materials

Yasunori Oumi, Hiromitsu Takaba, S. Salai Cheettu Ammal, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto, Masashi Kawasaki, Mamoru Yoshimoto, Hideomi Koinuma

Materials Design Division

Research output: Contribution to journal › Article › peer-review

9 Citations (Scopus)

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 [0001̄] 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.

Original language	English
Pages (from-to)	2603-2605
Number of pages	3
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	38
Issue number	4 B
DOIs	https://doi.org/10.1143/jjap.38.2603
Publication status	Published - 1999

Keywords

Doping
Periodic DFT
Polarity
Surface structure
ZnO

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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10.1143/jjap.38.2603

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Oumi, Y., Takaba, H., Salai Cheettu Ammal, S., Kubo, M., Teraishi, K., Miyamoto, A., Kawasaki, M., Yoshimoto, M., & Koinuma, H. (1999). Periodic boundary quantum chemical study on ZnO ultra-violet laser emitting materials. Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, 38(4 B), 2603-2605. https://doi.org/10.1143/jjap.38.2603

Oumi, Y, Takaba, H, Salai Cheettu Ammal, S, Kubo, M, Teraishi, K, Miyamoto, A, Kawasaki, M, Yoshimoto, M & Koinuma, H 1999, 'Periodic boundary quantum chemical study on ZnO ultra-violet laser emitting materials', Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, vol. 38, no. 4 B, pp. 2603-2605. https://doi.org/10.1143/jjap.38.2603

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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 [000{\=1}] 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.",

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T1 - Periodic boundary quantum chemical study on ZnO ultra-violet laser emitting materials

AU - Oumi, Yasunori

AU - Takaba, Hiromitsu

AU - Salai Cheettu Ammal, S.

AU - Kubo, Momoji

AU - Teraishi, Kazuo

AU - Miyamoto, Akira

AU - Kawasaki, Masashi

AU - Yoshimoto, Mamoru

AU - Koinuma, Hideomi

PY - 1999

Y1 - 1999

N2 - 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 [0001̄] 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.

AB - 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 [0001̄] 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.

KW - Doping

KW - Periodic DFT

KW - Polarity

KW - Surface structure

KW - ZnO

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Periodic boundary quantum chemical study on ZnO ultra-violet laser emitting materials

Abstract

Keywords

ASJC Scopus subject areas

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