| 研究実績の概要 |
During last year, we conducted comprehensive DFT calculations on engineering the thermoelectric properties of NaxCoO2 (sodium cobaltate) doped with wide variety of dopants including Sb, Sr, Ca, Ba, Cu, Sn, W, Au, Bi and Y. The results were published in 2 journal papers and one conference proceeding as listed below. There has also been another manuscript that has been submitted for publication and is currently under review : Assadi and Katayama-Yoshida “Restoration of long range order of Na ions in NaxCoO2 at high temperatures by sodium site doping” Submitted to Computational Materials Science on 6th of February 2015, Manuscript number: COMMAT-D-15-00235.
In conclusion, the progress on the project has been in accordance with the proposed aims in the proposal of investigating thermoelectric properties of layered cobaltites.
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| 今後の研究の推進方策 |
Future work includes the calculations of NaCoO2 doped with Cu using GW approximation in order to find exact values for dopant formation energy and accurately charecterize its effect on the band strucrtre of the host material. These calculations will shed light on why among so many dopants tried by the experimentalist, Cu was particularly very promising in rising the thermoelectric performance of the system. After that, this work will also will be extended to cover other layered structure.
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