Possibility of interstitial Na as electron donor in Yb14MgSb11
| Autor: | Max Wood, James P. Male, Naomi A. Pieczulewski, Michael Y. Toriyama, Kent J. Griffith, G. Jeffrey Snyder |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Condensed matter physics Substituent Electron donor 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Hot pressing 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Electrical resistivity and conductivity Seebeck coefficient Interstitial defect General Materials Science Density functional theory 0210 nano-technology Ball mill |
| Zdroj: | MRS Communications. 11:226-232 |
| ISSN: | 2159-6867 2159-6859 |
| DOI: | 10.1557/s43579-021-00019-x |
| Popis: | Here, we investigate Na-doping Yb14MgSb11 as a potential route to increase carrier concentration based on an improved multiband model. Experimental transport data were collected on Yb14-xNaxMgSb11 samples prepared by ball milling and hot pressing. We show that Na increases the Seebeck coefficient and resistivity, suggesting that it behaves not as a substituent but as an interstitial electron donor under this synthesis and processing conditions, decreasing hole carrier concentration. Density functional theory (DFT) calculations of equilibrium phases, defect formation enthalpies, and band diagrams shed light on the defect-modified carrier concentrations. Depending on the equilibrium phase, Na can behave as a substitutional or interstitial defect. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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