journal article·2022-06-27

Monolayer Sc2I2S2: An Excellent n-Type Thermoelectric Material with Significant Anisotropy

Bingke Li, Yongsheng Yang, Hangbo Qi, Zhehao Sun, Fan Yang, Kexin Huang, Zhaoyang Chen, Bing He, Xiuchan Xiao, Chen Shen, Ning Wang

ACS Applied Energy Materials· Volume 5· Issue 6
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Abstract

In recent years, FeOCl-type monolayers regarded as promising thermoelectrics (TE) have attracted a lot of attention. On the basis of first-principles calculations, this work reports excellent TE performance of two-dimensional (2D) Sc2I2S2 with strong anisotropy. At 700 K, 2D Sc2I2S2 exhibits anisotropic lattice thermal conductivities (κl) of 2.41 (x-direction) and 3.33 (y-direction) W/mK. In addition, high and anisotropic n-type PF values were also found in 2D Sc2I2S2, 20.9 (x-direction) and 0.65 (y-direction) mW m–1 K–2. The ZT value of 2.54 is found to be the largest in the x-direction based on n-type doping, which is 7 times higher than in the y-direction (0.35). The big difference in PF and κl reveals the origin of its anisotropy. Our results suggest that FeOCl-type monolayer Sc2I2S2 has excellent TE performance and exhibits strong anisotropy.
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Research context

OpenAlex topics: Advanced Thermoelectric Materials and Devices · 2D Materials and Applications · MXene and MAX Phase Materials

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Henan Key Laboratory of Industrial Microbial Resources and Fermentation Technology, School of Biological and Chemical Engineering, Nanyang Institute of Technology, Nanyang 473004, P. R. China

School of Pharmacy, North Sichuan Medical College, Nanchong 637100, P. R. China

School of Physics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China

Research School of Chemistry, Australian National University, Canberra, Australian Capital Territory 2601, Australia

Sichuan Provincial Key Laboratory for Structural Optimization and Application of Functional Molecules, College of Chemistry and Life Science, Chengdu Normal University, Chengdu 611130, P. R. China

School of Materials and Environmental Engineering, Chengdu Technological University, Chengdu 611130, P. R. China

Institute of Materials Science, Technical University of Darmstadt, Darmstadt 64287, Germany

Funding

Nanyang Institute of Technology · the Youth Foundation of He'nan Scientific Committee · the Foundation of He'nan Education Committee

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