Theoretical Enhancement of Thermoelectric Properties of Sr1-xLaxTiO3

被引：5
|
作者：
Singsoog, Kunchit [1 ]
Seetawan, Tosawat [1 ]
Vora-Ud, Athon [1 ]
Thanachayanont, Chanchana [2 ]
机构：
[1] Sakon Nakhon Rajabhat Univ, Fac Sci & Technol, Thermoelect Res Ctr, Sakon Nakhon 47000, Thailand
[2] Natl Met & Mat Technol Ctr, Pathum Thani 12120, Thailand
来源：
INTEGRATED FERROELECTRICS | 2014年 / 155卷 / 01期
关键词：
Thermoelectric; DV-X alpha; strontium titanate; MOLECULAR-ORBITAL CALCULATIONS; DOPED SRTIO3; ELECTRONIC-STRUCTURE; TEMPERATURE;
D O I：
10.1080/10584587.2014.905364
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The electronic structure and density of state (DOS) of Sr1-xLaxTiO3 (x = 0, 0.06, 0.125, and 0.25) have been investigated on the first principle molecular orbital calculation. The La was substituted Sr site in SrTiO3 and caused an increase of electrical conductivity. The electronic structure, DOS and band structure of Sr1-xLaxTiO3 (x = 0, 0.06, 0.13, and 0.25) were calculated by discrete variational (DV)-X alpha method and Material studio to estimated the thermoelectric properties. The Seebeck coefficient and electrical conductivity of Sr1-xLaxTiO3 were estimated form DOS by Boltzmann theory: Mott and Jones equation. It was found that, the substitution of La made high electrical conductivity, made high power factor and enhancement thermoelectric properties. The Sr0.87La0.13TiO3 cluster shows maximum power factor about 2.55x10(-3) W/m.K-2 at 1200 K. For maximum enhancement thermoelectric properties of SrTiO3 x = 0.13 should be used in the synthesis of Sr1-xLaxTiO3.
引用
收藏
页码：111 / 118
页数：8
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