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Thermal Transport Modulation via Interfacial Vacancy Defects in Carbon/Boron Nitride Heteronanotubes
Yun Dong1, Hao Cheng1, Yusong Ding2
1School of Mechanical and Electrical Engineering, Lanzhou University of Technology, Lanzhou 730050, China.
Langmuir : the ACS Journal of Surfaces and Colloids
|August 21, 2025
Summary
Vacancy defects in carbon/boron nitride heteronanotubes significantly reduce interfacial thermal conductance (ITC). Nitrogen vacancies have a stronger effect, impacting phonon transport and localization for thermal management.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Nanotechnology
Background:
- Thermal transfer regulation in one-dimensional heterostructures is critical.
- The impact of vacancy defects on interfacial thermal conductance (ITC) is not well understood.
Purpose of the Study:
- To investigate the influence of vacancy defects on ITC in carbon/boron nitride heteronanotubes (CBNNT).
- To elucidate the atomic-scale mechanisms behind defect-induced thermal transport modulation.
Main Methods:
- First-principles calculations to simulate vacancy defects in CBNNT.
- Spectral heat current analysis to quantify phonon transport.
- Polarization-resolved decomposition to analyze phonon mode contributions.
Main Results:
- Vacancy defects significantly reduce ITC in CBNNT, with N vacancies showing a greater reduction than C vacancies.
- Lattice distortions and reduced phonon density of states overlap lead to enhanced phonon localization.
- Out-of-plane phonon modes are crucial for interfacial heat conduction and are sensitive to defects.
- Increasing temperature improves ITC by enhancing phonon excitation and inelastic scattering.
Conclusions:
- Vacancy defects critically impair interfacial thermal transport in CBNNT.
- Understanding defect-phonon interactions is key for designing advanced thermal management materials.
- Temperature plays a vital role in modulating heat transport across defective interfaces.
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