TY - JOUR
T1 - Effect of La3+, Ag+ and Bi3+ doping on thermoelectric properties of SrTiO3
T2 - First-principles investigation
AU - Chen, Qian
AU - Zhang, Ping
AU - Qin, Mengjie
AU - Lou, Zhihao
AU - Gong, Lingyun
AU - Xu, Jie
AU - Kong, Jie
AU - Yan, Haixue
AU - Gao, Feng
N1 - Publisher Copyright:
© 2022 Elsevier Ltd and Techna Group S.r.l.
PY - 2022/5/15
Y1 - 2022/5/15
N2 - First principles calculations were applied to study the thermoelectric properties of La3+-, Ag+- and Bi3+- doped SrTiO3. With the exception of Sr0.9La0.1TiO3, the band gaps of Sr0.8La0.1Ag0.1TiO3, Sr0.8La0.1Bi0.1TiO3 and Sr0.7La0.1Ag0.1Bi0.1TiO3 were higher than that of SrTiO3. La3+, Ag+, and Bi3+ doping can cause an increase in electrical conductivity and power factor, and a decrease in thermal conductivity, which improves the ZT. The thermal conductivities of SrTiO3, Sr0.9La0.1TiO3, Sr0.8La0.1Ag0.1TiO3, Sr0.8La0.1Bi0.1TiO3 and Sr0.7La0.1Ag0.1Bi0.1TiO3 successively decreased, while power factor and ZT increased. Sr0.7La0.1Ag0.1Bi0.1TiO3, in particular, has the smallest thermal conductivity (2.237 W/m/K), the highest power factor (1.18 mW/(mK2)) and ZT (0.597) at 1200 K, 2.195 times larger than that of SrTiO3 (0.272). In addition, the solid state reaction method was applied to prepare dense ceramics of 10 wt% Bi-doped and (Bi, Ag)-codoped Sr0.9La0.1TiO3. It is demonstrated that (Bi, Ag)-codoped Sr0.9La0.1TiO3 have improved power factors, thermal conductivities and ZT values. The calculations and experimental results are consistent. This work demonstrates a method of co-doping Bi3+, Ag+, and La3+ to enhance the thermoelectric performance of SrTiO3.
AB - First principles calculations were applied to study the thermoelectric properties of La3+-, Ag+- and Bi3+- doped SrTiO3. With the exception of Sr0.9La0.1TiO3, the band gaps of Sr0.8La0.1Ag0.1TiO3, Sr0.8La0.1Bi0.1TiO3 and Sr0.7La0.1Ag0.1Bi0.1TiO3 were higher than that of SrTiO3. La3+, Ag+, and Bi3+ doping can cause an increase in electrical conductivity and power factor, and a decrease in thermal conductivity, which improves the ZT. The thermal conductivities of SrTiO3, Sr0.9La0.1TiO3, Sr0.8La0.1Ag0.1TiO3, Sr0.8La0.1Bi0.1TiO3 and Sr0.7La0.1Ag0.1Bi0.1TiO3 successively decreased, while power factor and ZT increased. Sr0.7La0.1Ag0.1Bi0.1TiO3, in particular, has the smallest thermal conductivity (2.237 W/m/K), the highest power factor (1.18 mW/(mK2)) and ZT (0.597) at 1200 K, 2.195 times larger than that of SrTiO3 (0.272). In addition, the solid state reaction method was applied to prepare dense ceramics of 10 wt% Bi-doped and (Bi, Ag)-codoped Sr0.9La0.1TiO3. It is demonstrated that (Bi, Ag)-codoped Sr0.9La0.1TiO3 have improved power factors, thermal conductivities and ZT values. The calculations and experimental results are consistent. This work demonstrates a method of co-doping Bi3+, Ag+, and La3+ to enhance the thermoelectric performance of SrTiO3.
KW - Cation doping
KW - First-principles
KW - Solid state reaction method
KW - SrTiO
KW - Thermoelectric properties
UR - http://www.scopus.com/inward/record.url?scp=85123923344&partnerID=8YFLogxK
U2 - 10.1016/j.ceramint.2022.01.262
DO - 10.1016/j.ceramint.2022.01.262
M3 - 文章
AN - SCOPUS:85123923344
SN - 0272-8842
VL - 48
SP - 13803
EP - 13816
JO - Ceramics International
JF - Ceramics International
IS - 10
ER -