Anomalous thermal transport in Eshelby twisted van der Waals nanowires

Dislocations in van der Waals (vdW) layered nanomaterials induce strain and structural changes that substantially impact thermal transport. Understanding these effects could enable the manipulation of dislocations for improved thermoelectric and optoelectronic applications, but experimental insights remain limited. In this study, we use synthetic Eshelby twisted vdW GeS nanowires (NWs) with single screw dislocations as a model system to explore the interplay between dislocation-induced structural modifications and lattice thermal conductivity. Our measurements reveal a monoclinic structure stabilized by the dislocation, leading to a substantial drop in thermal conductivity for larger diameter NWs (70% at room temperature), supported by first-principles calculations. Interestingly, we also find an anomalous enhancement of thermal conductivity with decreasing diameter in twisted NWs, contrary to typical trends in non-twisted GeS NWs. This is attributed to increased conductivity near the N..., , , # Anomalous Thermal Transport in Eshelby Twisted Van der Waals Nanowires: Open Source Data

The raw data used in lattice thermal conductivity calculations is made publicly available. The dataset includes crystal structure files (POSCAR), dielectric tensor and Born effective charges (BORN), second-order interatomic force constants (fc2.hdf5), and third-order interatomic force constants (fc3.hdf5) for GeS in both orthorhombic and monoclinic structures. The files are organized into the following directories:

* **GeS_orthorhombic**: Contains the structure (POSCAR), Born effective charges (BORN), and second- and third-order interatomic force constants (fc2.hdf5 and fc3.hdf5) for GeS in the orthorhombic structure.
* **GeS_monoclinic**: Contains the structure (POSCAR), Born effective charges (BORN), and second- and third-order interatomic force constants (fc2.hdf5 and fc3.hdf5) for GeS in the monoclinic structure.
* **GeS_monoclinic_normal_compression**: Contains the structure (POSCAR), Born ...