Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation
Silicon carbide (SiC) is a promising material for thermoelectric power generation. The characterization of thermal transport properties is essential to understanding their applications in thermoelectric devices. The existence of stacking faults, which originate from the “wrong” stacking sequences of...
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MDPI AG
2023-07-01
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| Series: | Nanomaterials |
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| Online Access: | https://www.mdpi.com/2079-4991/13/15/2196 |
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| author | Kaili Yin Liping Shi Xiaoliang Ma Yesheng Zhong Mingwei Li Xiaodong He |
| author_facet | Kaili Yin Liping Shi Xiaoliang Ma Yesheng Zhong Mingwei Li Xiaodong He |
| author_sort | Kaili Yin |
| collection | DOAJ |
| description | Silicon carbide (SiC) is a promising material for thermoelectric power generation. The characterization of thermal transport properties is essential to understanding their applications in thermoelectric devices. The existence of stacking faults, which originate from the “wrong” stacking sequences of Si–C bilayers, is a general feature of SiC. However, the effects of stacking faults on the thermal properties of SiC are not well understood. In this study, we evaluated the accuracy of Tersoff, MEAM, and GW potentials in describing the thermal transport of SiC. Additionally, the thermal conductivity of 3C/4H-SiC nanowires was investigated using non-equilibrium molecular dynamics simulations (NEMD). Our results show that thermal conductivity exhibits an increase and then saturation as the total lengths of the 3C/4H-SiC nanowires vary from 23.9 nm to 95.6 nm, showing the size effect of molecular dynamics simulations of the thermal conductivity. There is a minimum thermal conductivity, as a function of uniform period length, of the 3C/4H-SiC nanowires. However, the thermal conductivities of nanowires weakly depend on the gradient period lengths and the ratio of 3C/4H. Additionally, the thermal conductivity of 3C/4H-SiC nanowires decreases continuously from compressive strain to tensile strain. The reduction in thermal conductivity suggests that 3C/4H-SiC nanowires have potential applications in advanced thermoelectric devices. Our study provides insights into the thermal transport properties of SiC nanowires and can guide the development of SiC-based thermoelectric materials. |
| first_indexed | 2024-03-11T00:21:01Z |
| format | Article |
| id | doaj.art-ec0bcd95e9134908949dbd811bb0367f |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-03-11T00:21:01Z |
| publishDate | 2023-07-01 |
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| series | Nanomaterials |
| spelling | doaj.art-ec0bcd95e9134908949dbd811bb0367f2023-11-18T23:21:26ZengMDPI AGNanomaterials2079-49912023-07-011315219610.3390/nano13152196Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics SimulationKaili Yin0Liping Shi1Xiaoliang Ma2Yesheng Zhong3Mingwei Li4Xiaodong He5Center for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, ChinaCenter for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, ChinaCenter for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, ChinaCenter for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, ChinaSchool of Material Science and Engineering, Harbin Institute of Technology, Harbin 150001, ChinaCenter for Composite Materials and Structures, Harbin Institute of Technology, Harbin 150080, ChinaSilicon carbide (SiC) is a promising material for thermoelectric power generation. The characterization of thermal transport properties is essential to understanding their applications in thermoelectric devices. The existence of stacking faults, which originate from the “wrong” stacking sequences of Si–C bilayers, is a general feature of SiC. However, the effects of stacking faults on the thermal properties of SiC are not well understood. In this study, we evaluated the accuracy of Tersoff, MEAM, and GW potentials in describing the thermal transport of SiC. Additionally, the thermal conductivity of 3C/4H-SiC nanowires was investigated using non-equilibrium molecular dynamics simulations (NEMD). Our results show that thermal conductivity exhibits an increase and then saturation as the total lengths of the 3C/4H-SiC nanowires vary from 23.9 nm to 95.6 nm, showing the size effect of molecular dynamics simulations of the thermal conductivity. There is a minimum thermal conductivity, as a function of uniform period length, of the 3C/4H-SiC nanowires. However, the thermal conductivities of nanowires weakly depend on the gradient period lengths and the ratio of 3C/4H. Additionally, the thermal conductivity of 3C/4H-SiC nanowires decreases continuously from compressive strain to tensile strain. The reduction in thermal conductivity suggests that 3C/4H-SiC nanowires have potential applications in advanced thermoelectric devices. Our study provides insights into the thermal transport properties of SiC nanowires and can guide the development of SiC-based thermoelectric materials.https://www.mdpi.com/2079-4991/13/15/2196SiCstacking faultsthermal conductivitymolecular dynamics simulation |
| spellingShingle | Kaili Yin Liping Shi Xiaoliang Ma Yesheng Zhong Mingwei Li Xiaodong He Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation Nanomaterials SiC stacking faults thermal conductivity molecular dynamics simulation |
| title | Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation |
| title_full | Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation |
| title_fullStr | Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation |
| title_full_unstemmed | Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation |
| title_short | Thermal Conductivity of 3C/4H-SiC Nanowires by Molecular Dynamics Simulation |
| title_sort | thermal conductivity of 3c 4h sic nanowires by molecular dynamics simulation |
| topic | SiC stacking faults thermal conductivity molecular dynamics simulation |
| url | https://www.mdpi.com/2079-4991/13/15/2196 |
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