Rousseau R., Toderov E., Uehara K., Tse J.S.
National Research Council of Canada, CA
Keywords: ab initio calculations, band structure, clathrate compounds, thermoelectric materials
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 Seebeck coefficient which indicates that favorable conditions for high thermoelectric efficiency exist in these phases at low dopant concentrations.
Journal: TechConnect Briefs
Volume: 2, Technical Proceedings of the 2001 International Conference on Computational Nanoscience and Nanotechnology
Published: March 19, 2001
Pages: 125 - 128
Industry sector: Advanced Materials & Manufacturing
Topic: Informatics, Modeling & Simulation
ISBN: 0-9708275-3-9