First-Principle Calculation on Misfit Layered Cobaltite and La-Doped Series
Year: 2013
Type: article
Abstract: The relations between electronic structure and thermoelectric property of misfit layered cobaltite of Ca3Co4O9 and La-doped series are studied from the calculation by density function and discrete variation method (DFT-DVM). 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 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. With the amount of La-doped increase, the gap between HVB and LCB firstly decrease, then reaches the minimum, finally increase. The gap affects the thermoelectric property. Therefore, there is a best amount of Na-doped to improve thermoelectric property, which is consistent with the experiment.
Source: Advanced materials research
Authors: Xin Min Min, Xuchao Wang
Institution: Wuhan University of Technology
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W2056209112