Quantum chemical calculations of sulfur doping reactions in diamond CVD

Hui Zhou; Yasuto Yokoi; Hiroyuki Tamura; Seiichi Takami; Momoji Kubo; Akira Miyamoto; Mikka N. Gamo; Toshihiro Ando

doi:10.1143/jjap.40.2830

Quantum chemical calculations of sulfur doping reactions in diamond CVD

Hui Zhou, Yasuto Yokoi, Hiroyuki Tamura, Seiichi Takami, Momoji Kubo, Akira Miyamoto, Mikka N. Gamo, Toshihiro Ando

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

25 Citations (Scopus)

Abstract

Recently, n-type semiconducting diamond was successfully obtained by sulfur doping using CH₄/H₂S/H₂ plasma chemical vapor deposition (CVD). It was reported that the crystal quality too was improved by the sulfur doping. In this study, the equilibrium geometry and the band structure of S- and O-doped diamond have been investigated using density function theory (DFT) calculations. Moreover, the sulfur incorporation mechanisms have been investigated by the semi-empirical molecular orbital (MO) calculations. Our calculations revealed that the sulfur atoms are spontaneously incorporated into the diamond (100) surface, while the incorporation of the oxygen atoms is unfavorable.

Original language	English
Pages (from-to)	2830-2832
Number of pages	3
Journal	Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume	40
Issue number	4 B
DOIs	https://doi.org/10.1143/jjap.40.2830
Publication status	Published - 2001 Apr

Keywords

DFT calculation
Diamond surface
Semi-empirical molecular orbital calculation x
Sulfur doping

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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10.1143/jjap.40.2830

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Quantum chemical calculations of sulfur doping reactions in diamond CVD. / Zhou, Hui; Yokoi, Yasuto; Tamura, Hiroyuki; Takami, Seiichi; Kubo, Momoji; Miyamoto, Akira; Gamo, Mikka N.; Ando, Toshihiro.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 40, No. 4 B, 04.2001, p. 2830-2832.

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

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abstract = "Recently, n-type semiconducting diamond was successfully obtained by sulfur doping using CH4/H2S/H2 plasma chemical vapor deposition (CVD). It was reported that the crystal quality too was improved by the sulfur doping. In this study, the equilibrium geometry and the band structure of S- and O-doped diamond have been investigated using density function theory (DFT) calculations. Moreover, the sulfur incorporation mechanisms have been investigated by the semi-empirical molecular orbital (MO) calculations. Our calculations revealed that the sulfur atoms are spontaneously incorporated into the diamond (100) surface, while the incorporation of the oxygen atoms is unfavorable.",

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AU - Zhou, Hui

AU - Yokoi, Yasuto

AU - Tamura, Hiroyuki

AU - Takami, Seiichi

AU - Kubo, Momoji

AU - Miyamoto, Akira

AU - Gamo, Mikka N.

AU - Ando, Toshihiro

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AB - Recently, n-type semiconducting diamond was successfully obtained by sulfur doping using CH4/H2S/H2 plasma chemical vapor deposition (CVD). It was reported that the crystal quality too was improved by the sulfur doping. In this study, the equilibrium geometry and the band structure of S- and O-doped diamond have been investigated using density function theory (DFT) calculations. Moreover, the sulfur incorporation mechanisms have been investigated by the semi-empirical molecular orbital (MO) calculations. Our calculations revealed that the sulfur atoms are spontaneously incorporated into the diamond (100) surface, while the incorporation of the oxygen atoms is unfavorable.

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KW - Semi-empirical molecular orbital calculation x

KW - Sulfur doping

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Quantum chemical calculations of sulfur doping reactions in diamond CVD

Abstract

Keywords

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