Discovering materials with the intrinsically low lattice thermal conductivity κlat is an important route for achieving high thermoelectric performance. In reality, the conventional synthetic approach, however, relies on trial and...
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.
A Material Catalogue with Glass-Like Thermal Conductivity Mediated by the Crystallographic Occupancy for Thermoelectric Application