Thermoelectric properties of monolayer GeTe with Au, Ni, and Co substrates

Since the basic thermoelectric (TE) units must be integrated on substrates to form large-scale devices, it would be more practical to study the TE properties of the TE devices with substrates. Based on the first-principles calculation and nonequilibrium Green's function method, we comparatively investigate the TE properties of the GeTe monolayer with its leads deposited on Au, Ni, and Co substrates, which are called GeTe-X (X = Au, Ni, and Co). It is shown that in comparison with the pristine GeTe monolayer, the figures of merit ZTs of the GeTe-X are seriously changed with one ZT peak appearing near zero chemical potential. The GeTe-Au and GeTe-Ni are of higher TE performance near zero chemical potential than the GeTe-Co, indicating one can choose Au or Ni as the substrate. Moreover, we show that the TE properties of the GeTe-X are sensitively dependent on the substrate layer number, the central scattering length, and the temperature, which necessitates the synergistic optimization of the related parameters to obtain the best TE performance. This work should be an important reference for designing practical GeTe-based TE devices.