A First Principles Study of Mn on AlGaP2 Semiconductor Surface

AlGaP2 반도체내와 표면의 Mn에 대한 제일원리 해석

  • Kang, Byung Sub (Nanotechnology Research Center, Nano-science & Mechanical Engineering, Konkuk University)
  • 강병섭 (건국대학교 글로컬 캠퍼스 과학기술대학 나노전자기계공학)
  • Received : 2021.01.25
  • Accepted : 2021.03.10
  • Published : 2021.03.31


The electronic and magnetic properties for Mn-adsorbed on the chalcopyrite (CH) AlGaP2 semiconductor are investigated by using first-principles FPLMTO method. The clean CH-AlGaP2 without adsorbed Mn is a p-type semiconductor with a direct band-gap. The Mn-adsorbed CH-AlGaP2 exhibits the ferromagnetic state. It is more energetically stable than the other magnetic ones. The interstitial site on P-terminated surface is more energetically favorable one than the Al/Ga-terminated surface, or the other adsorbing sites. In the case of Mn-adsorbed Al/Ga-terminated surface, it is induced a strong coupling between Mn-3d and neighboring P-3p electrons. The holes of partially unoccupied minority Mn-3d state and majority (or minority) Al-3p or P-3p state are induced. Thus a high magnetic moment of Mn is sustained by holes-mediated double-exchange coupling. It is noticeable that the semiconducting and half-metallic characteristics of CH-AlGaP2:Mn thin film is disappeared.


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