Electronic Structure and Thermoelectric Property of Misfit Layered Cobaltite and Doped Series

Xin Min Min; Guo Yi Wang

doi:10.4028/www.scientific.net/AMR.512-515.1611

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Effects of Carrier on Supported Rare Earth Double Perovskite Oxide Catalysts for Catalytic Combustion of Methane
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Electroless Multilayer Coatings Used in the Protection of Thermosyphon Economizer from Corrosion
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Electronic Structure and Thermoelectric Property of Misfit Layered Cobaltite and Doped Series
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Evaluation of Porous Electrode Properties Using Metal-Air Electrochemical System
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Hydrothermal Synthesis of Rare-Earth Oxide Nanocatalysts for Automotive Exhaust Clean-Up
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Electronic Structure and Thermoelectric Property of Misfit Layered Cobaltite and Doped Series

Abstract:

The relations between electronic structure, chemical bond and thermoelectric property of misfit layered cobaltite of Ca₃Co₄O₉ and 3d transitional metal (Ti, Cr, Mn, Fe and Cu) doped series are studied using density function and discrete variation method (DFT-DVM). Ca₃Co₄O₉ consists of two layers of CoO₂ and Ca₂CoO₃. The highest valence band (HVB) and the lowest conduction band (LCB) near Fermi level are only mainly from O 2p and Co 3d in Ca₂CoO₃ layer. Therefore, the semiconductor, or thermoelectric property of Ca₃Co₄O₉ should be mainly from Ca₂CoO₃ layer, but it seems to have no direct relation to the CoO₂ layer, which is consistent with that binary oxides hardly have thermoelectric property, but trinary oxide compounds have quite good thermoelectric property. The variation of electronic structure, chemical bond strength and thermoelectric property of doping series is discussed. The improvement of thermoelectric property of Cu-doped Ca₃Co₄O₉ is the most obvious.