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We have investigated the thermoelectric properties of a pristine MoO 3 monolayer and its defective structures with different oxygen vacancies using first-principles methods combined with Boltzmann transport theory. Our results show that the thermoelectric properties of the MoO 3 monolayer exhibit an evident anisotropic behavior which is caused by the similar anisotropy of the electrical and thermal conductivity. The thermoelectric materials figure of merit ( ZT ) value along the x - and the y -axis is 0.72 and 0.08 at 300 K, respectively. Moreover, the creation of oxygen vacancies leads to a sharp peak near the Fermi level in the density of states. This proves to be an effective way to enhance the ZT values of the MoO 3 monolayer. The increased ZT values can reach 0.84 ( x -axis) and 0.12 ( y -axis) at 300 K.

Improvement of the thermoelectric properties of a MoO3 monolayer through oxygen vacancies

Improvement of the thermoelectric properties of a MoO₃ monolayer through oxygen vacancies