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| Thesis Name： |
Chemical bond and thermoelectric properties of Ca3Co2O6 and Ca3Co4O9 |
| Usage： |
the thermoelectric performance of oxide compoun |
| Keyword： |
cobaltite, electronic structure, chemical bond, th |
| Remarks： |
The relation between electronic structure, chemical bond and thermoelectric property of Ca3Co2O6 and Ca3Co4O9 is studied by using density function and discrete variation method(DFT-DVM). The gaps between the highest valence band (HVB) and the lowest conduction band(LCB) of Ca3Co2O6 and Ca3Co4O9 both show the semiconductor property, and the gap of Ca3Co4O9 is less than that of Ca3Co2O6. Co 3d and O 2p mainly contribute to HVB and LCB near Fermi level, but there is obvious difference between Ca3Co2O6 and Ca3Co4O9. The Co-O covalent and ionic bonds of Ca3Co4O9 are both stronger than those of Ca3Co2O6. Ca plays the role of connections between the chains of ...... -Co(1)O3-Co(2)O3- ...... in Ca3Co2O6, and between CoO2 and Ca2CoO3 layers in Ca3Co4O9. The component of Ca also can decrease ionic and covalent bond strength and prove the thermoelectric property.
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| Original file： |
No File
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Promulgator Detail |
| Full name: |
hichem |
| Country: |
CN |
| City: |
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| Company Name: |
hichem |
| Homepage: |
http://www.teloon.com |
| E-mail: |
reply |
| Phone: |
86-411-82819585 |
| Fax: |
86-411-82819612 |
| Company Address: |
Renming Road, Dalian city, Lianning pro,china |
| Zip/Postal Code: |
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| Introduction: |
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