Ab initio Calculations on the Atomic and Electronic Structures of Oxygen-Doped Hexagonal Ge2Sb2Te5

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概要

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• The atomic configurations, energetics, and electronic structures of oxygen doped hexagonal Ge2Sb2Te5 were investigated by using ab-initio calculations. Oxygen atoms or molecules were added at the possible interstitial or substitutional sites. The formation energies showed that both oxygen atoms and molecules would be spontaneously incorporated into hexagonal Ge2Sb2Te5. Oxygen atoms prefer forming bonds with Ge and Sb than with Te. The doped oxygen molecule was immediately dissociated into two oxygen atoms. The spontaneous incorporation of oxygen and dissociation of oxygen molecules are distinctly opposite to the nitrogen doping behavior in hexagonal Ge2Sb2Te5.

• 2012-07-25

著者

• Choi Jung-hae

  Electronic Materials Research Center Korea Institute Of Science And Technology

• LEE Joohwi

  Electronic Materials Research Center, Korea Institute of Science and Technology

• Kim Sae-jin

  Electronic Materials Research Center Korea Institute Of Science And Technology

• Lee Seung-cheol

  Electronic Materials Research Center Korea Institute Of Science And Technology

• Hwang Cheol

  Wcu Hybrid Materials Program Department Of Materials Science And Engineering And Inter-university Semiconductor Research Center Seoul National University

• Hwang Cheol

  WCU Hybrid Materials Program, Department of Materials Science and Engineering and Inter-university Semiconductor Research Center, Seoul National University, Seoul 151-744, Korea

• Lee Seung-Cheol

  Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 136-791, Korea

• Choi Jung-Hae

  Electronic Materials Research Center, Korea Institute of Science and Technology, Seoul 136-791, Korea

関連論文

• Ab initio Calculations on the Atomic and Electronic Structures of Oxygen-Doped Hexagonal Ge2Sb2Te5
• Ab initio Calculations on the Atomic and Electronic Structures of Oxygen-Doped Hexagonal Ge_2Sb_2Te_5

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