Science Advances

Supplementary Materials

This PDF file includes:

  • section S1. Analysis method: Green’s function approach
  • section S2. Efficiency of single-functional optimizations
  • section S3. Acceleration of the Bayesian optimization
  • section S4. Structural optimization of antidot armchair GNRs
  • section S5. Phonon and electron transport in finite periodic structures
  • section S6. Effects of resonant states on thermoelectric properties
  • section S7. Resonant states in one-dimensional tight-binding chains
  • section S8. Statistical errors of the efficiency of the Bayesian optimization
  • section S9. Uniqueness of the optimal structures
  • fig. S1. Comparison of optimization efficiency of different functionals.
  • fig. S2. Acceleration of the Bayesian optimization using a topological descriptor: The mean shortest path.
  • fig. S3. Structural optimization of antidot armchair GNR (AGNR).
  • fig. S4. Phonon thermal resistance in finite periodic structures.
  • fig. S5. Electron transport in finite periodic antidot structures.
  • fig. S6. Effects of resonant states on thermoelectric properties.
  • fig. S7. Electron transport properties of one-dimensional tight-binding chains.
  • fig. S8. Efficiency of the Bayesian optimization.
  • fig. S9. Model B structures that exhibit ZT > 0.95ZmaxT.
  • References (71–76)

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