Thermoelectric properties of undoped and Bi-doped GeS monolayers: A first-principles study

Different from the extensive experimental investigations into the thermoelectric (TE) properties of the bulk IV-VI compounds, less attention has been paid to the TE properties of the monolayer IV-VI compounds. Here, we consider the TE transport properties including the Seebeck coefficient, electronic conductance, thermal conductance, power factor, and figure of merit ZT of the undoped and Bi-doped GeS monolayers. Our results show that for both the undoped and Bi-doped monolayers the anisotropy is widely observed in all their TE properties, and the maximum ZT at a certain temperature along the armchair direction is much greater than that along the zigzag direction. Moreover, Bi doping can lead to an increase of the maximum ZT, and there are more ZT peaks appearing near the zero chemical potential. This indicates that the Bi-doped GeS monolayer can work as a TE material at a lower bias voltage, and especially along the armchair direction it can work at zero bias voltage, which obviously strengthens the reliability of the TE devices. As the temperature increases, the maximum ZT will be uniformally increased along the armchair and zigzag directions for both the undoped and Bi-doped GeS monolayers. In the temperature scope from 300 to 800 K, the maximum ZT along the armchair direction of the Bi-doped GeS monolayer will increase from 3.39 to 4.85, which indicates that this Bi-doped GeS monolayer is a promising TE material in a wide-temperature zone. As an application, we have designed the GeS-based TE couples and found that their efficiencies can be greater than 27 % at large temperature differences. This research should be an important guidance for designing a low-voltage, wide-temperature-scope, and high-stability TE device.