Metal-modulated phonon transport in porphyrin-based MOFs
Abstract
Metal centers in porphyrin-based frameworks induce distinct thermal transport behaviors, yet their atomistic origins remain unclear. Here, first-principles calculations combined with machine-learned interatomic potentials are used to reveal lattice thermal conductivity (κ) modulation by metal incorporation in a novel 2D porphyrin framework. The results show that Zn increases κ by ∼37% and Ni reduces it by ∼35%. The mechanism is that metal incorporation changes bond uniformity and strength, which alters structural anharmonicity. The phonon relaxation time (τ) is then regulated, which ultimately tunes κ. Additionally, metal embedding enhances structural stability, which induces a blueshift of low-frequency phonons (
Fields of Study & Subjects
Thermal properties of materials
Thermal Expansion and Ionic Conductivity
Advanced Thermoelectric Materials and Devices
Publication details
- Journal / source
- Applied Physics Letters
- Publisher
- AIP Publishing
- Volume
- 128
- Issue
- 15
- Publication date
- 13 April 2026
- Language
- EN