Revised ab initio natural band offsets of all group IV, II-VI, and III-V semiconductors

Y H Li, Aron Walsh, S Y Chen, W J Yin, J H Yang, J B Li, J L F Da Silva, X G Gong, S H Wei

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188 Citations (SciVal)


Using an all-electron band structure approach, we have systematically calculated the natural band offsets between all group IV, III-V, and II-VI semiconductor compounds, taking into account the deformation potential of the core states. This revised approach removes assumptions regarding the reference level volume deformation and offers a more reliable prediction of the "natural" unstrained offsets. Comparison is made to experimental work, where a noticeable improvement is found compared to previous methodologies.
Original languageEnglish
Article number212109
JournalApplied Physics Letters
Issue number21
Publication statusPublished - 2009


  • zinc
  • compounds
  • d-orbitals
  • IV-VI semiconductors
  • III-V
  • ab initio calculations
  • semiconductors
  • rule
  • cadmium compounds
  • conduction
  • band structure
  • II-VI semiconductors
  • energy


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