Boosting the thermoelectric performance of zinc blende-like Cu2SnSe3 through phase structure and band structure regulations

Wang, Meng1; He, Mingkai2; Zhu, Lujun3; Ma, Baopeng1; Zhang, Fudong1; Liang, Pengfei3; Chao, Xiaolian1; Yang, Zupei1; He, Jiaqing4; Wu, Di1

2022-05-01

10.1039/d2ta02888c

Journal of Materials Chemistry A   影响因子和分区

2050-7488

2050-7496

As a variant of the zinc blende structure, p-type semiconducting Cu2SnSe3 exhibits a high potential in the field of thermoelectric energy conversion, due to the low lattice thermal conductivity and large abundance of the constituent elements. Till now, the bottleneck of achieving a comparable thermoelectric performance in Cu2SnSe3 with state-of-the-art thermoelectric material systems is its unsatisfactory electrical power factor. In this work, we realized a simultaneous increment of charge carrier concentration and mobility through In/Sb co-doping at the Sn site; detailed X-ray diffraction (XRD), Rietveld refinement, and density functional theory (DFT) band structure calculations revealed a gradual phase structure (and an associated band structure) transition from a low-symmetry monoclinic phase to a high-symmetry cubic one, which was further verified by Cs-corrected scanning transmission electron microscopy (Cs-corrected STEM) characterization. Eventually, we achieved a peak figure of merit, ZT(max) similar to 0.90 at 773 K and an average ZT(avg) similar to 0.36 (323-773 K) for the composition of Cu-2(Sn0.85In0.05Sb0.05Ti0.05)Se-3, representing the state of the art for all Cu2SnSe3-based thermoelectric materials reported thus far.

SCI ; EI

英语

其他

Natural Science Basic Research Plan in the Shaanxi Province of China["2021JM-201","2021ZDLSF06-03"] ; National Natural Science Foundation of China[51872177,51901121] ; Fundamental Research Funds for the Central Universities["GK202002014","GK202103022"] ; Science and Technology Project of Xi'an[2020KJRC0014]

Chemistry ; Energy & Fuels ; Materials Science

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

WOS:000807338200001

ROYAL SOC CHEMISTRY

20222412232383

Band structure ; Carrier concentration ; Carrier mobility ; Copper compounds ; Density functional theory ; High resolution transmission electron microscopy ; IV-VI semiconductors ; Narrow band gap semiconductors ; Phase structure ; Rietveld refinement ; Scanning electron microscopy ; Semiconducting selenium compounds ; Thermoelectric equipment ; Tin compounds ; Zinc sulfide

Thermoelectric Energy:615.4 ; Electricity: Basic Concepts and Phenomena:701.1 ; Semiconducting Materials:712.1 ; Compound Semiconducting Materials:712.1.2 ; Optical Devices and Systems:741.3 ; Chemistry:801 ; Inorganic Compounds:804.2 ; Probability Theory:922.1 ; Physical Properties of Gases, Liquids and Solids:931.2 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4 ; Solid State Physics:933

Web of Science

1.Shaanxi Normal Univ, Sch Mat Sci & Engn, Key Lab Macromol Sci Shaanxi Prov, Xian 710119, Peoples R China
2.Chinese Univ Hong Kong, Dept Phys, Hong Kong 999077, Peoples R China
3.Shaanxi Normal Univ, Sch Phys & Informat Technol, Xian 710119, Peoples R China
4.Southern Univ Sci & Technol, Dept Phys, Shenzhen 518055, Peoples R China

Wang, Meng,He, Mingkai,Zhu, Lujun,et al. Boosting the thermoelectric performance of zinc blende-like Cu2SnSe3 through phase structure and band structure regulations[J]. Journal of Materials Chemistry A,2022,10:12946-12956.

Wang, Meng.,He, Mingkai.,Zhu, Lujun.,Ma, Baopeng.,Zhang, Fudong.,...&Wu, Di.(2022).Boosting the thermoelectric performance of zinc blende-like Cu2SnSe3 through phase structure and band structure regulations.Journal of Materials Chemistry A,10,12946-12956.

Wang, Meng,et al."Boosting the thermoelectric performance of zinc blende-like Cu2SnSe3 through phase structure and band structure regulations".Journal of Materials Chemistry A 10(2022):12946-12956.