Engineering Commons^™

Organic materials have attracted recent interest as thermoelectric (TE) converters due to their low cost and ease of fabrication. We examine the effects of disorder on the TE properties of semiconducting polymers based on the Gaussian disorder model (GDM) for site energies while employing Pauli’s master equation approach to model hopping between localized sites. Our model is in good agreement with experimental results and a useful tool to study hopping transport. We show that stronger overlap between sites can improve the electrical conductivity without adversely affecting the Seebeck coefficient. We find that positional disorder aids the formation of new conduction …

Heat dissipation in next-generation electronics based on two-dimensional (2D) materials is a

critical issue in their development and implementation. A potential bottleneck for heat removal in

2D-based devices is the thermal pathway from the 2D layer into its supporting substrate. The choice

of substrate, its composition and structure, can strongly impact the thermal boundary conductance

(TBC). Here we investigate the temperature-dependent TBC of 42 interfaces formed between a

group of six 2D materials and seven crystalline and amorphous substrates. We use first-principles

density functional perturbation theory to calculate the full phonon dispersion of the 2D layers and

substrates and then …