Significantly Enhanced Thermoelectric Performance Achieved in CuGaTe2 through Dual-Element Permutations at Cation Sites

Wu, Mengyue1; Zhu, Lujun3; Liu, Shixuan2; Song, Mingzhen1; Zhang, Fudong1; Liang, Pengfei3; Chao, Xiaolian1; Yang, Zupei1; He, Jiaqing2; Wu, Di1

2022-06-01

10.1021/acsami.2c07557

ACS Applied Materials & Interfaces   Impact Factor & Quartile

1944-8244

1944-8252

CuGaTe2, has become a widely studied mid-temperature thermoelectric material due to the advantages of large element abundance, proper band gap, and intrinsically high Seebeck coefficient. However, the intrinsically high lattice thermal conductivity and low room-temperature electrical conductivity result in a merely moderate thermoelectric performance for pristine CuGaTe2. In this work, we found that Cu deficiency can significantly reduce the activation energy E-a of Cu vacancies from similar to 0.17 eV for pristine CuGaTe2 to nearly zero for Cu0.97GaTe2, thus leading to dramatic improvements in hole concentration and power factor. More remarkably, element permutations (Ag/Cu and In/Ga) at both cation sites can effectively reduce the lattice thermal conductivity at the entire testing temperatures by producing intensive atomic-scale mass and strain fluctuations. Eventually, an ultrahigh peak ZT(max) value of similar to 1.5 at 873 K is achieved in the composition of Cu0.72Ag0.25Ga0.6In0.4Te2, while a large average ZT(avg )value of similar to 0.7 (323-873 K) is obtained in the Cu(0.67)Ag(0.3)Ga(0.6)In(0.4)Te(2 )sample, both of which are significant improvements over pristine CuGaTe2.

thermoelectric CuGaTe2 Cu vacancies thermal conductivity activation energy

SCI ; EI

English

Others

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]

Science & Technology - Other Topics ; Materials Science

Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary

WOS:000820642700001

AMER CHEMICAL SOC

20223012400933

Activation energy ; Copper ; Crystal lattices ; Energy gap ; Gallium compounds ; Hole concentration ; Indium compounds ; Phonons ; Positive ions ; Silver compounds ; Tellurium compounds ; Thermoelectricity

Copper:544.1 ; Thermodynamics:641.1 ; Electricity: Basic Concepts and Phenomena:701.1 ; Crystal Lattice:933.1.1

Web of Science

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

Wu, Mengyue,Zhu, Lujun,Liu, Shixuan,et al. Significantly Enhanced Thermoelectric Performance Achieved in CuGaTe2 through Dual-Element Permutations at Cation Sites[J]. ACS Applied Materials & Interfaces,2022,14:30046-30055.

Wu, Mengyue.,Zhu, Lujun.,Liu, Shixuan.,Song, Mingzhen.,Zhang, Fudong.,...&Wu, Di.(2022).Significantly Enhanced Thermoelectric Performance Achieved in CuGaTe2 through Dual-Element Permutations at Cation Sites.ACS Applied Materials & Interfaces,14,30046-30055.

Wu, Mengyue,et al."Significantly Enhanced Thermoelectric Performance Achieved in CuGaTe2 through Dual-Element Permutations at Cation Sites".ACS Applied Materials & Interfaces 14(2022):30046-30055.