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First-Principles study of HfO2/:GaAs interface passivation by Si and Ge

  • Weichao Wang (a1), Ka Xiong (a2), Geunsik Lee (a3), Min Huang (a4), Robery M. Wallace (a5) and Kyeongjae Cho (a6)...


We investigated the HfO2:GaAs interface electronic structure and interface passivation by first principles calculations. The HfO2:GaAs interface of HfO2 terminated with four O atoms and GaAs terminated two Ga atoms is found to be the most energetically favorable. It is found that the interface states mainly arise from the interfacial charge mismatch, more specifically from the electron loss of interfacial As. Si or Ge as an interfacial passivating layer helps to maintain the charge of interfacial As and hence reduce the interface states.



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