Ultra-thin Carbon Biphenylene Network as an Anisotropic Thermoelectric Material with High Temperature Stability Under Mechanical Strain
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arXiv
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| Autores principales: | , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866912002127953920 |
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| author | Sargın, Gözde Özbal Demirci, Salih Gong, Kai Özçelik, V. Ongun |
| author_facet | Sargın, Gözde Özbal Demirci, Salih Gong, Kai Özçelik, V. Ongun |
| contents | Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal structure. Here, using the Landauer formalism in combination with first-principles calculations, we show that C-BPN is a highly stable thermoelectric material at elevated temperatures under mechanical strain, where its thermoelectric efficiency can be anisotropically engineered. Transport calculations reveal that C-BPN's transmission spectrum has significant degrees of directional anisotropy and it undergoes a metal-insulator transition under strain, which leads to an increase in its Seebeck coefficient. C-BPN's lattice thermal conductance can be selectively tuned up to 35% bidirectionally at room temperature by strain engineering. Enhancement in its power factor and the suppression of its lattice thermal conductance improves the p-type figure of merit up to 0.31 and 0.76 at 300 and 1000~K, respectively. Our findings reveal that C-BPN has high potency to be used in thermoelectric nano devices with selective anisotropic properties at elevated temperatures. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2408_14006 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Ultra-thin Carbon Biphenylene Network as an Anisotropic Thermoelectric Material with High Temperature Stability Under Mechanical Strain Sargın, Gözde Özbal Demirci, Salih Gong, Kai Özçelik, V. Ongun Materials Science Mesoscale and Nanoscale Physics Computational Physics Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal structure. Here, using the Landauer formalism in combination with first-principles calculations, we show that C-BPN is a highly stable thermoelectric material at elevated temperatures under mechanical strain, where its thermoelectric efficiency can be anisotropically engineered. Transport calculations reveal that C-BPN's transmission spectrum has significant degrees of directional anisotropy and it undergoes a metal-insulator transition under strain, which leads to an increase in its Seebeck coefficient. C-BPN's lattice thermal conductance can be selectively tuned up to 35% bidirectionally at room temperature by strain engineering. Enhancement in its power factor and the suppression of its lattice thermal conductance improves the p-type figure of merit up to 0.31 and 0.76 at 300 and 1000~K, respectively. Our findings reveal that C-BPN has high potency to be used in thermoelectric nano devices with selective anisotropic properties at elevated temperatures. |
| title | Ultra-thin Carbon Biphenylene Network as an Anisotropic Thermoelectric Material with High Temperature Stability Under Mechanical Strain |
| topic | Materials Science Mesoscale and Nanoscale Physics Computational Physics |
| url | https://arxiv.org/abs/2408.14006 |