In-plane thermoelectric properties of graphene/xBN/graphene van der Waals heterostructures

2D materials have attracted broad attention from researchers for their unique electronic properties, which may be been further enhanced by combining 2D layers into vertically stacked van der Waals heterostructures (vdWHs). Among the superlative properties of 2D systems, thermoelectric (TE) energy conversion promises to enable targeted energy conversion, localized thermal management, and thermal sensing. However, TE conversion efficiency remains limited by the inherent tradeoff between conductivity and thermopower. In this paper, we use first-principles calculation to study graphene-based vdWHs composed of graphene layers and hexagonal boron nitride (h-BN). We compute the electronic band structures of heterostructured systems using Quantum Espresso and their TE properties using BoltzTrap2. Our results have shown that stacking layers of these 2D materials opens a bandgap, increasing it with the number of h-BN interlayers, which significantly improves the power factor (PF). We predict a PF of ∼1.0 × 10¹¹W K^-2m s for the vdWHs, nearly double compared to 5 × 10¹⁰W K^-2m s that we obtained for single-layer graphene. This study gives important information on the effect of stacking layers of 2D materials and points toward new avenues to optimize the TE properties of vdWHs.