Electronic structure and thermal properties of bulk and nano-layer of TAlO2 (T = Cu, Ag and Au) delafossite oxides
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In this paper, we report the effect of temperature and carrier concentrations on the structural, electronic and thermoelectric (TE) properties of TAlO2 (T = Cu, Ag and Au) compounds in the bulk and nano-layer structures using full potential-linearized augmented plane wave (FP-LAPW) method combined with Boltzmann transport theory. The results show that the TE properties are controlled by the temperature and carrier concentrations. P-type doping of TAlO2 (T = Cu, Ag and Au) compounds has better TE figure of merit (ZT) than n-type doping. High ZT of 0.984 is achieved for the bulk structure of the AgAlO2 compound, while it is about 1.234 for the nano-layer structure. Hence, among these compounds, the nano-layer of AgAlO2 is a good candidate for TE applications.
KeywordsElectronic and thermoelectric materials Bulk and nano-layer Density functional theory (DFT) calculations
We thank Prof. Blaha and Prof. Madsen of Vienna University of Technology, Austria, for their help in the use of WIEN2k and BoltzTrap packages.