Abstract
We apply the non-equilibrium molecular dynamics approach (NEMD) to study thermal rectification in a hybrid graphene-carbon nitride system (G-C3N) under a series of positive and negative temperature gradients. In this study, the effects of temperature difference, between two baths (ΔT), and sample size on thermal rectification are investigated. Our simulation results indicate positive correlation between thermal rectification and temperature difference for ΔT > 60 K, and high thermal rectification values, up to around 50% for ΔT = 100 K. Furthermore, this behavior remains practically consistent among different sample lengths. The underlying mechanism leading to a preferable direction for phonons is calculated using phonon density of states (DOS) on both sides of the G-C3 interface, and the contributions of in-plane and out-of-plane phonon modes in total thermal rectification are also explored.
| Original language | English |
|---|---|
| Article number | 485401 |
| Journal | Nanotechnology |
| Volume | 31 |
| Issue number | 48 |
| DOIs | |
| Publication status | Published - Nov 27 2020 |
Funding
This work has been funded by the Nazarbayev University Collaborative Research Project (CRP):''Development of smart passive-active multiscale composite structure for earth Remote Sensing Satellites (RSS) of ultrahigh resolution (ULTRASAT)'', Grant Award Nr. 091019CRP2115. O Farzadian would also like to thank Dr F Yousefi for the helpful discussions and comments.
Keywords
- graphene-C3N
- molecular dynamics
- phonon density of states
- thermal rectification
ASJC Scopus subject areas
- Bioengineering
- General Chemistry
- General Materials Science
- Mechanics of Materials
- Mechanical Engineering
- Electrical and Electronic Engineering
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