Nano Materials: Wires, Tubes, Dots, Particles, Liquids

Topojit Debnath¹, Alexander A. Balandin², Roger K Lake<sup>1

1</sup>Department of Electrical and Computer Engineering, University of California, Riverside, CA 92521, USA.

²Department of Materials Science and Engineering, University of California, Los Angeles, CA 90095, USA.

Recently few and single chain samples of MoI₃ have been obtained by chemical exfoliation [1], however their electronic, magnetic, and thermal properties are still unknown. In this study we describe the electronic, magnetic and thermal properties of bulk, double chain, and single chain MoI₃. The exfoliation energy of MoI₃ is almost 2.5 times lower than that of graphene, thus indicating the ease of experimental exfoliation [1]. The dynamic stability of bulk, double, and single chain MoI₃ is shown by the absence of negative phonon frequencies, while the thermodynamic stability of the chain structures is proven by ab initio molecular dynamics (AIMD) calculations at room temperature. Density functional theory calculations shows that bulk MoI₃ is semiconducting with a slight increase in the bandgap going from bulk to single chain. Bulk, double chain, and single chain MoI₃ are all antiferromagnets [2].  The Néel temperature of bulk MoI₃ is determined using Monte Carlo, and the Néel temperatures of double and single chains are determined from renormalized spin wave theory. Finally, we analyze the lattice thermal conductivity of bulk to single chain MoI₃ using the phonon Boltzmann transport equation (BTE).  The calculated lattice thermal conductivities along the chain directions remain almost the same when going from the bulk to the single chain structure.

[1]  J. Teeter, et al., “Achieving the 1D atomic chain limit in Van der Waals crystals,” Advanced Materials, 2409898 (2024).

[2]  T. Debnath et al., “Topological magnonic properties of an antiferromagnetic chain”, arXiv:2410.09354 (2024).