First-Principle Theory Study on Electronic Structure of Ca3Co2O6 and Cu-Doped
| Autor: | Xinmin Min, Xueling Xing |
|---|---|
| Rok vydání: | 2010 |
| Předmět: |
Electron mobility
Materials science Quantitative Biology::Neurons and Cognition Condensed matter physics Band gap business.industry Electronic structure Condensed Matter::Materials Science Semiconductor Chemical bond Electrical resistivity and conductivity Condensed Matter::Superconductivity Thermoelectric effect Energy level Condensed Matter::Strongly Correlated Electrons business |
| Zdroj: | 2010 International Conference on E-Product E-Service and E-Entertainment. |
| DOI: | 10.1109/iceee.2010.5661429 |
| Popis: | The relation among electronic structure, chemical bond and thermoelectric property of Ca3Co2O6 and Cu-doped is studied by first-principle theory. The results indicate that the highest valence band(HVB) and the lowest conduction band(LCB) are mainly contributed from Co3d, Cu3d and O2p atomic orbitals and that 1D Co-O chains along c axis play important role in electric property of Ca3Co2O6 and Cu-doped. The property of semiconductor is shown from the gap between HVB and LCB and impurity energy level comes out after Cu-doped and the gap becomes narrower which will increase the mobility of carriers and then decrease the resistivity. The metal characteristics of Cu-doped one are stronger than those of Ca3Co2O6. The thermoelectric property should be improved from adding Cu element into the system of Ca3Co2O6. |
| Databáze: | OpenAIRE |
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