Abstract
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.