Electronic Structure and Thermoelectric Property of Misfit Layered Cobaltite and Doped Series
Year: 2012
Type: article
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.
Source: Advanced materials research
Authors: Xin Min Min, Guo Yi Wang
Institution: Wuhan University of Technology
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W1966205289