Phase stability and thermoelectric properties of alkali-metal doped group IV clathrate compounds

R. Rousseau, E. Toderov, K. Uehara, J. S. Tse

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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 A nXm (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 Seebeck coefficient which indicates that favorable conditions for high thermoelectric efficiency exist in these phases at low dopant concentrations.

Original languageEnglish
Title of host publication2001 International Conference on Computational Nanoscience - ICCN 2001
EditorsM. Laudon, B. Romanowicz
Pages125-128
Number of pages4
Publication statusPublished - Dec 1 2001
Event2001 International Conference on Computational Nanoscience - ICCN 2001 - Hilton Head Island, SC, United States
Duration: Mar 19 2001Mar 21 2001

Publication series

Name2001 International Conference on Computational Nanoscience - ICCN 2001

Other

Other2001 International Conference on Computational Nanoscience - ICCN 2001
CountryUnited States
CityHilton Head Island, SC
Period3/19/013/21/01

Keywords

  • Ab Initio calculations
  • Band Structure
  • Clathrate Compounds
  • Thermoelectric Materials

ASJC Scopus subject areas

  • Engineering(all)

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    Rousseau, R., Toderov, E., Uehara, K., & Tse, J. S. (2001). Phase stability and thermoelectric properties of alkali-metal doped group IV clathrate compounds. In M. Laudon, & B. Romanowicz (Eds.), 2001 International Conference on Computational Nanoscience - ICCN 2001 (pp. 125-128). (2001 International Conference on Computational Nanoscience - ICCN 2001).