Realizing and Adjusting the Thermoelectric Application of MoO3 Monolayer via Oxygen Vacancies

  1. Wenwen Zheng,
  2. Wei Cao,
  3. Ziyu WangORCID Logo,
  4. Huixiong Deng,
  5. Jing Shi and
  6. Rui Xiong

Submitting author affiliation: Wuhan University, Wuhan, China

Beilstein Arch. 2019, 201976.

Published 23 Jul 2019

  • Preprint


We have investigated the thermoelectric properties of MoO3 monolayer and its defective structures with oxygen vacancies by using first-principles method combined with Boltzmann transport theory. Our results show that the thermoelectric properties of MoO3 monolayer exhibit an anisotropic behavior which is caused by the similar anisotropic phenomenon of electronic conductivity and thermal conductivity. Moreover, the creation of oxygen vacancies proves to be an effective way to enhance the ZT values of MoO3 monolayer which is caused by the sharp peak near the Fermi level in density of states. The increased ZT value can reach 0.84 along x-axis at 300K.

Keywords: molybdenum trioxides; thermoelectric; oxygen vacancy

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When a peer-reviewed version of this preprint is available, this information will be updated in the information box above. If no peer-reviewed version is available, please cite this preprint using the following information:

Zheng, W.; Cao, W.; Wang, Z.; Deng, H.; Shi, J.; Xiong, R. Beilstein Arch. 2019, 201976. doi:10.3762/bxiv.2019.76.v1

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