Open AccessStudy of thermoelectric properties of Sr0.92A0.08TiO3 (A=Yb / Tm) perovskite oxide using density functional theory method
Author(s) -
Akeem Adekunle Adewale,
Abdullah Chik,
Ruhiyuddin Mohd Zaki
Publication year - 2020
Publication title -
iop conference series. materials science and engineering
Language(s) - English
Resource type - Journals
eISSN - 1757-899X
pISSN - 1757-8981
DOI - 10.1088/1757-899x/957/1/012009
Subject(s) - materials science , thermoelectric effect , perovskite (structure) , oxide , seebeck coefficient , electrical resistivity and conductivity , condensed matter physics , band gap , wien2k , density functional theory , doping , analytical chemistry (journal) , electronic band structure , electronic structure , local density approximation , thermodynamics , chemistry , optoelectronics , crystallography , physics , metallurgy , computational chemistry , quantum mechanics , chromatography
The first principle methods have been employed to investigate electronic and thermoelectric properties of Sr 0.92 Yb 0.08 TiO 3 and Sr 0.92 Tm 0.08 TiO 3 perovskite-oxide based molded samples. Generalized gradient approximation (GGA) with Hubbard U parameter is used by WIEN2k code for the calculations. The straight band line was observed in the band structure of both studied samples. This was generated from 4f-orbitals as shown in partial density of state diagrams. It is also noticed that Yb and Tm doped in SrTiO 3 changed the perovskite-based oxide from a wideband insulator to metallic nature. A thermoelectric power factor of Sr 0.92 Tm 0.08 TiO 3 sample is higher than that of Sr 0.92 Yb 0.08 TiO 3 , this is as a result of its huge electrical conductivity. The dependent of chemical potential to temperature was revealed in the study where high value of power factor was recorded for high temperature.