Daniel Valencia

Modeling Amorphous oxide with EH

Modeling Amorphous oxide with EH

Question/Problem:

  • Can we model amorphous oxide semiconductor with EH?

Approach:

  • A set of 50 amorphous structures were constructed from ab-initio molecular dynamic (MD)
  • Benchmark the DOS from DFT for a set of amorphous structures..

Results/Impact:

  • Eg for system with no states in the band gap was reproduced with 10% of error.
  • EH cannot reproduce DOS for system with a large number of vacancies.