Structure and thermal boundary resistance of basal plane twin boundaries in Bi2Te3

Aoife K. Lucid; Javier F. Troncoso; Jorge Kohanoff; Stephen Fahy; Ivana Savić

doi:10.1039/d4cp04211e

Structure and thermal boundary resistance of basal plane twin boundaries in Bi₂Te₃

Aoife K. Lucid^*, Javier F. Troncoso, Jorge Kohanoff, Stephen Fahy, Ivana Savić^*

^*Corresponding author for this work

Physics

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Abstract

The nanostructuring of thermoelectric materials is a well-established method of suppressing lattice thermal conductivity. However, our understanding of the interfaces that form as a result of nanostructure engineering is still limited. In this work, we utilise a simple two-body pair potential to calculate the thermal boundary resistance of basal plane twin boundaries in Bi₂Te₃ at 300 K using reverse non-equilibrium molecular dynamics simulations. The considered interatomic potential gives an excellent description of the twin boundary formation energies and the lattice thermal conductivity of bulk Bi₂Te₃. Using this potential, we find that the twin boundary located at the Bi layer is not thermally stable (unlike those located at the Te layers), and undergoes a phase transition into two distinct structures. We compare the thermal boundary resistance across these different twin boundaries and link the observed trends to overall geometry, van der Waals gap sizes and degree of structural disorder in atomic layers near the boundary.

Original language	English
Pages (from-to)	9262-9274
Number of pages	13
Journal	Physical Chemistry Chemical Physics
Volume	27
Issue number	17
Early online date	10 Apr 2025
DOIs	https://doi.org/10.1039/d4cp04211e
Publication status	E-pub ahead of print - 10 Apr 2025

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Structure and thermal boundary_LUCID_Publishedonline10April2025_GOLD_VoR (CC BY)Final published version, 2.16 MBLicence: CC BY

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abstract = "The nanostructuring of thermoelectric materials is a well-established method of suppressing lattice thermal conductivity. However, our understanding of the interfaces that form as a result of nanostructure engineering is still limited. In this work, we utilise a simple two-body pair potential to calculate the thermal boundary resistance of basal plane twin boundaries in Bi2Te3 at 300 K using reverse non-equilibrium molecular dynamics simulations. The considered interatomic potential gives an excellent description of the twin boundary formation energies and the lattice thermal conductivity of bulk Bi2Te3. Using this potential, we find that the twin boundary located at the Bi layer is not thermally stable (unlike those located at the Te layers), and undergoes a phase transition into two distinct structures. We compare the thermal boundary resistance across these different twin boundaries and link the observed trends to overall geometry, van der Waals gap sizes and degree of structural disorder in atomic layers near the boundary.",

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AU - Lucid, Aoife K.

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AU - Savić, Ivana

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AB - The nanostructuring of thermoelectric materials is a well-established method of suppressing lattice thermal conductivity. However, our understanding of the interfaces that form as a result of nanostructure engineering is still limited. In this work, we utilise a simple two-body pair potential to calculate the thermal boundary resistance of basal plane twin boundaries in Bi2Te3 at 300 K using reverse non-equilibrium molecular dynamics simulations. The considered interatomic potential gives an excellent description of the twin boundary formation energies and the lattice thermal conductivity of bulk Bi2Te3. Using this potential, we find that the twin boundary located at the Bi layer is not thermally stable (unlike those located at the Te layers), and undergoes a phase transition into two distinct structures. We compare the thermal boundary resistance across these different twin boundaries and link the observed trends to overall geometry, van der Waals gap sizes and degree of structural disorder in atomic layers near the boundary.

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Structure and thermal boundary resistance of basal plane twin boundaries in Bi₂Te₃

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