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Strain-modulated mechanical, electronic, and thermal transport properties of two-dimensional PdS2 from first-principles investigations

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Abstract

Strains can effectively modulate the electronic structure and thermal conductivity of materials. In this work, the electronic structure and thermal conductivity properties of PdS2 under different strains were investigated using first-principles calculation combined with iterative method for solving Boltzmann transport equation theory. Through phonon spectrum calculations, it is found that PdS2 is thermodynamically stable in the strain range from 0 to 10%. Interestingly, the strained single-layer PdS2 transforms from an indirect bandgap semiconductor to a quasi-direct bandgap semiconductor, and the bandgap of PdS2 decreases to 1.41 eV (decreased by 20.8%). Due to the softening of the phonons and the decreasing of phonons group velocity, the thermal conductivity is reduced with the applied biaxial area strains. Thermal transport investigations reveal that the in-plane thermal conductivity of unstrained PdS2 is 32.32 Wm− 1 K− 1. When the area strain reaches 10%, the thermal conductivity of PdS2 is reduced by nearly twice the ratio of strain. The sensitive strain dependence of bandgap and thermal conductivity indicates that PdS2 can flexibly select the substrate and match the substrate, and the thermoelectric coefficient can be effectively adjusted, indicating that PdS2 has good application prospects in thermoelectric, photoelectric, and catalytic materials.

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  • 16 January 2019

    In the original publication of this article, acknowledgement disclaimer was not published completely.

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Acknowledgements

The authors would like to thank the support by the NSAF Joint Fund Jointly setup by the National Natural Science Foundation of China and the Chinese Academy of Engineering Physics under Grant No. U1830101, the Science Challenge Project under Grant No. TZ2016001, and the National Natural Science Foundation of China under Grant No. 11504035.

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, Sichuan University, Chengdu, 610065, China

    Yang-Shun Lan, Qing Lu & Xiang-Rong Chen

  2. College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, 400047, China

    Cui-E Hu

  3. National Key Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, Chinese Academy of Engineering Physics, Mianyang, 621900, China

    Qi-Feng Chen

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  1. Yang-Shun Lan
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Correspondence to Cui-E Hu or Xiang-Rong Chen.

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Lan, YS., Lu, Q., Hu, CE. et al. Strain-modulated mechanical, electronic, and thermal transport properties of two-dimensional PdS2 from first-principles investigations. Appl. Phys. A 125, 33 (2019). https://doi.org/10.1007/s00339-018-2311-0

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