Computer modelling of the structures, stabilities and thermoelectric efficiency of materials with clathrate structures

John S. Tse, Kentaro Uehara, Zhi Qiang Li, Roger Rousseau, Dennis D. Klug

Research output: Contribution to journalConference article

1 Citation (Scopus)


The relationship between phase stability and structure of alkali metal doped clathrate compounds of C, Si and Ge is investigated by a combination of first principles band structure calculations and qualitative tight binding theory. The current study of compounds of the general formula AnXm (A=alkali metal, X=group IV element) is to develop principles to design, via computer simulation, new and more efficient thermoelectric materials. It is found that X40 and X172 may also form stable compounds which are energetically similar to those for known materials. These new phases are characterized by calculation of the Seebeck coefficient which indicates that favorable conditions for high thermoelectric efficiency exist in these phases at low dopant concentrations.

Original languageEnglish
Pages (from-to)163-170
Number of pages8
JournalKey Engineering Materials
Publication statusPublished - Dec 2 2002
EventProceedings of the Symposium L: Modeling, Materials and its Applications in Advanced Technologies, International Conference on Materials for Advanced Technologies - Singapore, Singapore
Duration: Jul 1 2001Jul 6 2001



  • Moment Analysis
  • Seebeck Coefficient
  • Silicon Clathrates
  • Thermoelectric

ASJC Scopus subject areas

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

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