Year: 2026
Type: preprint
Abstract: While pressure is known to dramatically alter the electronic properties of organic semiconductors, its impact on their thermal conductivity remains poorly understood. We combine machine learned potentials with the Wigner transport equation to compute the pressure-dependent thermal conductivity of crystalline naphthalene as a model system. When high-pressure reference data are included in the training, our simulations quantitatively reproduce the experimentally observed dramatic increase in thermal conductivity for compressed naphthalene. Most importantly, our results reveal the microscopic origin of this massive enhancement: pressure stiffens especially the intermolecular bonds, increasing the group velocities of heat-carrying phonons and simultaneously suppressing the scattering that impedes intraband (propagation) thermal transport. In contrast, interband (tunneling) transport is relatively weakened by a reduced spectral overlap between different phonon bands. These findings provide fundamental insights into heat conduction in soft molecular materials and suggest that strengthening intermolecular interactions, here, via applying pressure can be used to tune thermal transport in molecular crystals.
Source: arXiv (Cornell University)
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
Awards: G1453181110, Track 4: Advanced CI Coordination Ecosystem: Monitoring and Measurement Services, G3562386289, Understanding Thermal Transport in Organic Semiconductors, Track 1: ACCESS Resource Allocations Marketplace and Platform Services (RAMPS), G4010157413, ACO: An Open CI Ecosystem to Advance Scientific Discovery (OpenCI), Track 3: COre National Ecosystem for CyberinfrasTructure (CONECT), G5367127336, G5464919783, Track 2: Customized Multi-tier Assistance, Training, and Computational Help (MATCH) for End User ACCESS to CI, G8590477180
OpenAlex ID: W7213339300