2025/05/05 by Rahul Raj, Raj, Rahul, Sudhir K. Pandey +1
Materials Science · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Strongly Correlated Electrons (cond-mat.str-el) #Thermal Expansion and Ionic Conductivity
paper · pdf · doi:10.48550/arxiv.2505.02538
openalex publication_date 2025/05/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
Here, we have studied the temperature dependent Seebeck coefficient (S) of the NaCo2O4 (NCO) by using experimental and computational methods. The range of experimentally obtained S is ∼55 to 103 μV/K in the temperature range of 300-600 K, which confirms the p-type behaviour of NCO. The electronic structure of this compound is obtained via DFT+U formalism. The band dispersion and partial density of states confirms the magnetic and half metallic nature. Furthermore, in the transport properties, the obtained S using a U = 4 eV gives the best match with experimental data. The temperature and chemical potential dependent S2σ/τ is calculated using the obtained electronic transport properties, in which the maximum value obtained for p(n)-type doping is ∼22(61)×1014 μWK-2cm-1s-1. The possibility of enhancing the ZT is identified, and it is calculated in temperature range 300-1200 K. The maximum calculated value of ZT is 0.64 for p-type and 1.8 for n-type doping at 1200 K. The calculated carrier concentration obtained for p(n) type doping at 1200 K is ∼1.17 (1.6)×1022 cm-3. This study suggests that the careful doping of p and n type can enhance the applicability of this compound in thermoelectric for high temperature application.