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
Externally published	Yes

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

Cite this

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title = "Quantum chemical calculations of sulfur doping reactions in diamond CVD",

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.",

keywords = "DFT calculation, Diamond surface, Semi-empirical molecular orbital calculation x, Sulfur doping",

author = "Hui Zhou and Yasuto Yokoi and Hiroyuki Tamura and Seiichi Takami and Momoji Kubo and Akira Miyamoto and Gamo, {Mikka N.} and Toshihiro Ando",

year = "2001",

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doi = "10.1143/jjap.40.2830",

language = "English",

volume = "40",

pages = "2830--2832",

journal = "Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes",

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TY - JOUR

T1 - Quantum chemical calculations of sulfur doping reactions in diamond CVD

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

PY - 2001/4

Y1 - 2001/4

N2 - 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.

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.

KW - DFT calculation

KW - Diamond surface

KW - Semi-empirical molecular orbital calculation x

KW - Sulfur doping

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JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

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Quantum chemical calculations of sulfur doping reactions in diamond CVD

Abstract

Keywords

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