Journal of the Korean Institute of Electrical and Electronic Material Engineers (한국전기전자재료학회논문지)

The Korean Institute of Electrical and Electronic Material Engineers (한국전기전자재료학회)
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Electronic State of ZnO Doped with Elements of IIIB family, Calculated by Density functional Theory

범밀도함수법을 이용하여 계산한 IIIB족 원소가 도핑된 ZnO의 전자상태

  • 이동윤 (한국전기연구원 전자기소자연구그룹) ;
  • 이원재 (한국전기연구원 전자기소자연구그룹) ;
  • 민복기 (한국전기연구원 전자기소자연구그룹) ;
  • 김인성 (한국전기연구원 전자기소자연구그룹) ;
  • 송재성 (한국전기연구원 전자기소자연구그룹) ;
  • 김양수 (한국과학기술원 신소재공학과)
  • Published : 2005.07.01
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Abstract

The electronic states of ZnO doped with Al, Ga and In, which belong to III family elements in periodic table, were calculated using the density functional theory. In this study, the calculation was performed by two Programs; the discrete variational Xa (DV-Xa) method, which is a sort of molecular orbital full potential method; Vienna Ab-initio Simulation Package (VASP), which is a sort of pseudo potential method. The fundamental mixed orbital structure in each energy level near the Fermi level was investigated with simple model using DV-Xa. The optimized crystal structures calculated by VASP were compared to the measured structures. The density of state and the energy levels of dopant elements were shown and discussed in association with properties.

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References

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