Unraveling the relationships between chemical bonding and thermoelectric properties: n-type ABO(3) perovskites

Cao, Yan1; Zhu, Zhenyu1; Li, Xin2; Xi, Jinyang1,3; Singh, David J.4; Xi, Lili1,3; Yang, Jiong1,3; Zhang, Wenqing5

2022-04-01

10.1039/d2ta01624a

Journal of Materials Chemistry A   影响因子和分区

2050-7488

2050-7496

Establishing the relationships between chemical bonding and functional properties is at the core of condensed matter and materials science and is key to the rational design of novel materials. High-throughput (HTP) studies provide an opportunity to explore large sets of materials thereby enabling a global view of relationships between bonding and properties. Here we use HTP methods to investigate ABO(3) cubic perovskites for n-type thermoelectric properties. Of the 313 ABO(3) entries investigated, 46 are found to have a finite band gap and meet the lattice stability criterion. Four distinctly different structures of conduction band minima (CBMs) are identified. These are based on classification by the band degeneracy and location of the band edge. These four types of CBMs arise from four different types of chemical bonding; compounds with triply degenerate CBMs from B-site t(2g) orbitals have both the largest density of states near the CBM and the most favorable Pisarenko curves. They also possess the best electrical transport properties including consideration of the relaxation times from the deformation potential approximation. When the calculated electrical transport properties are combined with the lattice thermal conductivity, 13 ABO(3) perovskites with high ZT (ZT > 0.5) values at 700 K are identified as n-type candidates. This work demonstrates the importance of chemical bonding in determining transport properties.

SCI ; EI

英语

其他

National Key Research and Development Program of China[2018YFB0703600] ; Natural Science Foundation of China[52172216,92163212] ; Key Research Project of Zhejiang Laboratory[2021PE0AC02] ; 111 Project[D16002]

Chemistry ; Energy & Fuels ; Materials Science

Chemistry, Physical ; Energy & Fuels ; Materials Science, Multidisciplinary

WOS:000787851700001

ROYAL SOC CHEMISTRY

20222012112588

Crystal lattices ; Energy gap ; Perovskite ; Thermal conductivity ; Thermoelectric equipment ; Thermoelectricity

Minerals:482.2 ; Thermoelectric Energy:615.4 ; Thermodynamics:641.1 ; Electricity: Basic Concepts and Phenomena:701.1 ; Physical Chemistry:801.4 ; Crystal Lattice:933.1.1

Web of Science

1.Shanghai Univ, Mat Genome Inst, Shanghai 200444, Peoples R China
2.Chinese Acad Sci, Shanghai Inst Microsyst & Informat Technol, State Key Lab Funct Mat Informat, Shanghai 200050, Peoples R China
3.Zhejiang Lab, Hangzhou 311100, Zhejiang, Peoples R China
4.Univ Missouri, Dept Phys & Astron, Columbia, MO 65211 USA
5.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Technol, Dept Mat Sci & Engn, Shenzhen 518055, Guangdong, Peoples R China

Cao, Yan,Zhu, Zhenyu,Li, Xin,et al. Unraveling the relationships between chemical bonding and thermoelectric properties: n-type ABO(3) perovskites[J]. Journal of Materials Chemistry A,2022,10(20).

Cao, Yan.,Zhu, Zhenyu.,Li, Xin.,Xi, Jinyang.,Singh, David J..,...&Zhang, Wenqing.(2022).Unraveling the relationships between chemical bonding and thermoelectric properties: n-type ABO(3) perovskites.Journal of Materials Chemistry A,10(20).

Cao, Yan,et al."Unraveling the relationships between chemical bonding and thermoelectric properties: n-type ABO(3) perovskites".Journal of Materials Chemistry A 10.20(2022).