Thermoelectric devices to generate electricity from waste heat have great potential in solving the world’s energy crisis. The development of efficient devices, however, requires materials with strong thermoelectric response. Two-dimensional (2D) transition metal dichalcogenides (TMDCs) are semiconductors with favorable electronic properties, while a high thermal conductivity limits their performance. Building heterostructures of different 2D materials makes it possible to tune the phonon scattering and, therefore, reduce the thermal conductivity. In addition, such stacking modifies the electronic properties, which opens potential for further enhancement of the thermoelectric response.
The present project aims at establishing design principles for thermoelectric materials based on 2D heterostructures. It is planned to study heterostructures of different TMDCs, as well as heterostructures comprising TMDCs and other 2D materials. The interdependency between the chosen component materials and the thermoelectric behavior will be investigated in detail. In addition, the effects of intercalation of metal ions or dielectric layers in the van der Waals gap of the heterostructures will be addressed in order to evaluate whether intercalation can be an efficient tool for materials design. Computer simulations based on first-principles calculations and Boltzmann transport theory will be employed to tackle these tasks. For a reliable prediction of the thermoelectric properties, both the van der Waals interaction and spin-orbit coupling will be taken into consideration.
The proposed project will help identify efficient thermoelectric materials and provide atomic level understanding of the physics and chemistry determining the thermoelectric properties of 2D heterostructures. Progress in thermoelectric technology makes it possible to reduce the consumption of fossil fuels by increasing the contribution of green resources to the national energy mix. The proposal is aligned with the UAE Energy Strategy 2050, which targets that about 44% energy should be produce through clean energy.