An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study
Abstract Simulation of thermal properties of graphene hetero-nanosheets is a key step in understanding their performance in nano-electronics where thermal loads and shocks are highly likely. Herein we combine graphene and boron-carbide nanosheets (BC3N) heterogeneous structures to obtain BC3N-graphe...
Guardado en:
| Autores principales: | , , , , , , , , , , |
|---|---|
| Formato: | article |
| Lenguaje: | EN |
| Publicado: |
Nature Portfolio
2021
|
| Materias: | |
| Acceso en línea: | https://doaj.org/article/d28bf86c22de4ae6baa327348b2e1563 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| id |
oai:doaj.org-article:d28bf86c22de4ae6baa327348b2e1563 |
|---|---|
| record_format |
dspace |
| spelling |
oai:doaj.org-article:d28bf86c22de4ae6baa327348b2e15632021-12-05T12:13:50ZAn insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study10.1038/s41598-021-02576-62045-2322https://doaj.org/article/d28bf86c22de4ae6baa327348b2e15632021-11-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-02576-6https://doaj.org/toc/2045-2322Abstract Simulation of thermal properties of graphene hetero-nanosheets is a key step in understanding their performance in nano-electronics where thermal loads and shocks are highly likely. Herein we combine graphene and boron-carbide nanosheets (BC3N) heterogeneous structures to obtain BC3N-graphene hetero-nanosheet (BC3GrHs) as a model semiconductor with tunable properties. Poor thermal properties of such heterostructures would curb their long-term practice. BC3GrHs may be imperfect with grain boundaries comprising non-hexagonal rings, heptagons, and pentagons as topological defects. Therefore, a realistic picture of the thermal properties of BC3GrHs necessitates consideration of grain boundaries of heptagon-pentagon defect pairs. Herein thermal properties of BC3GrHs with various defects were evaluated applying molecular dynamic (MD) simulation. First, temperature profiles along BC3GrHs interface with symmetric and asymmetric pentagon-heptagon pairs at 300 K, ΔT = 40 K, and zero strain were compared. Next, the effect of temperature, strain, and temperature gradient (ΔT) on Kaptiza resistance (interfacial thermal resistance at the grain boundary) was visualized. It was found that Kapitza resistance increases upon an increase of defect density in the grain boundary. Besides, among symmetric grain boundaries, 5–7–6–6 and 5–7–5–7 defect pairs showed the lowest (2 × 10–10 m2 K W−1) and highest (4.9 × 10–10 m2 K W−1) values of Kapitza resistance, respectively. Regarding parameters affecting Kapitza resistance, increased temperature and strain caused the rise and drop in Kaptiza thermal resistance, respectively. However, lengthier nanosheets had lower Kapitza thermal resistance. Moreover, changes in temperature gradient had a negligible effect on the Kapitza resistance.Maryam Zarghami DehaghaniFatemeh MolaeiFarrokh YousefiS. Mohammad SajadiAmin EsmaeiliAhmad MohaddespourOmid FarzadianSajjad HabibzadehAmin Hamed MashhadzadehChristos SpitasMohammad Reza SaebNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-11 (2021) |
| institution |
DOAJ |
| collection |
DOAJ |
| language |
EN |
| topic |
Medicine R Science Q |
| spellingShingle |
Medicine R Science Q Maryam Zarghami Dehaghani Fatemeh Molaei Farrokh Yousefi S. Mohammad Sajadi Amin Esmaeili Ahmad Mohaddespour Omid Farzadian Sajjad Habibzadeh Amin Hamed Mashhadzadeh Christos Spitas Mohammad Reza Saeb An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study |
| description |
Abstract Simulation of thermal properties of graphene hetero-nanosheets is a key step in understanding their performance in nano-electronics where thermal loads and shocks are highly likely. Herein we combine graphene and boron-carbide nanosheets (BC3N) heterogeneous structures to obtain BC3N-graphene hetero-nanosheet (BC3GrHs) as a model semiconductor with tunable properties. Poor thermal properties of such heterostructures would curb their long-term practice. BC3GrHs may be imperfect with grain boundaries comprising non-hexagonal rings, heptagons, and pentagons as topological defects. Therefore, a realistic picture of the thermal properties of BC3GrHs necessitates consideration of grain boundaries of heptagon-pentagon defect pairs. Herein thermal properties of BC3GrHs with various defects were evaluated applying molecular dynamic (MD) simulation. First, temperature profiles along BC3GrHs interface with symmetric and asymmetric pentagon-heptagon pairs at 300 K, ΔT = 40 K, and zero strain were compared. Next, the effect of temperature, strain, and temperature gradient (ΔT) on Kaptiza resistance (interfacial thermal resistance at the grain boundary) was visualized. It was found that Kapitza resistance increases upon an increase of defect density in the grain boundary. Besides, among symmetric grain boundaries, 5–7–6–6 and 5–7–5–7 defect pairs showed the lowest (2 × 10–10 m2 K W−1) and highest (4.9 × 10–10 m2 K W−1) values of Kapitza resistance, respectively. Regarding parameters affecting Kapitza resistance, increased temperature and strain caused the rise and drop in Kaptiza thermal resistance, respectively. However, lengthier nanosheets had lower Kapitza thermal resistance. Moreover, changes in temperature gradient had a negligible effect on the Kapitza resistance. |
| format |
article |
| author |
Maryam Zarghami Dehaghani Fatemeh Molaei Farrokh Yousefi S. Mohammad Sajadi Amin Esmaeili Ahmad Mohaddespour Omid Farzadian Sajjad Habibzadeh Amin Hamed Mashhadzadeh Christos Spitas Mohammad Reza Saeb |
| author_facet |
Maryam Zarghami Dehaghani Fatemeh Molaei Farrokh Yousefi S. Mohammad Sajadi Amin Esmaeili Ahmad Mohaddespour Omid Farzadian Sajjad Habibzadeh Amin Hamed Mashhadzadeh Christos Spitas Mohammad Reza Saeb |
| author_sort |
Maryam Zarghami Dehaghani |
| title |
An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study |
| title_short |
An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study |
| title_full |
An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study |
| title_fullStr |
An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study |
| title_full_unstemmed |
An insight into thermal properties of BC3-graphene hetero-nanosheets: a molecular dynamics study |
| title_sort |
insight into thermal properties of bc3-graphene hetero-nanosheets: a molecular dynamics study |
| publisher |
Nature Portfolio |
| publishDate |
2021 |
| url |
https://doaj.org/article/d28bf86c22de4ae6baa327348b2e1563 |
| work_keys_str_mv |
AT maryamzarghamidehaghani aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT fatemehmolaei aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT farrokhyousefi aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT smohammadsajadi aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT aminesmaeili aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT ahmadmohaddespour aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT omidfarzadian aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT sajjadhabibzadeh aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT aminhamedmashhadzadeh aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT christosspitas aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT mohammadrezasaeb aninsightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT maryamzarghamidehaghani insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT fatemehmolaei insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT farrokhyousefi insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT smohammadsajadi insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT aminesmaeili insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT ahmadmohaddespour insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT omidfarzadian insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT sajjadhabibzadeh insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT aminhamedmashhadzadeh insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT christosspitas insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy AT mohammadrezasaeb insightintothermalpropertiesofbc3grapheneheteronanosheetsamoleculardynamicsstudy |
| _version_ |
1718372162497150976 |