Electronic, Magnetic and Thermal properties of a quasi-1D material MoI<sub>3</sub> : From bulk to single chain
ORAL
Abstract
Topojit Debnath1, Alexander A. Balandin2, Roger K Lake1
1Department 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).
1Department 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).
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Publication: [1] J. Teeter, et al., "Achieving the 1D atomic chain limit in Van der Waals crystals," Advanced Materials, 2409898 (2024).<br>[2] T. Debnath et al., "Topological magnonic properties of an antiferromagnetic chain", arXiv:2410.09354 (2024).
Presenters
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Topojit Debnath
University of California, Riverside
Authors
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Topojit Debnath
University of California, Riverside
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Alexander A Balandin
University of California, Los Angeles
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Roger K Lake
University of California, Riverside