Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques
A crucial goal for increasing thermal energy harvesting will be to progress towards atomistic design strategies for smart nanodevices and nanomaterials. This requires the combination of computationally efficient atomistic methodologies with quantum transport based approaches. Here, we review our rec...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2019-07-01
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| Series: | Entropy |
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| Online Access: | https://www.mdpi.com/1099-4300/21/8/735 |
| _version_ | 1828275616680509440 |
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| author | Leonardo Medrano Sandonas Rafael Gutierrez Alessandro Pecchia Alexander Croy Gianaurelio Cuniberti |
| author_facet | Leonardo Medrano Sandonas Rafael Gutierrez Alessandro Pecchia Alexander Croy Gianaurelio Cuniberti |
| author_sort | Leonardo Medrano Sandonas |
| collection | DOAJ |
| description | A crucial goal for increasing thermal energy harvesting will be to progress towards atomistic design strategies for smart nanodevices and nanomaterials. This requires the combination of computationally efficient atomistic methodologies with quantum transport based approaches. Here, we review our recent work on this problem, by presenting selected applications of the PHONON tool to the description of phonon transport in nanostructured materials. The PHONON tool is a module developed as part of the Density-Functional Tight-Binding (DFTB) software platform. We discuss the anisotropic phonon band structure of selected puckered two-dimensional materials, helical and horizontal doping effects in the phonon thermal conductivity of boron nitride-carbon heteronanotubes, phonon filtering in molecular junctions, and a novel computational methodology to investigate time-dependent phonon transport at the atomistic level. These examples illustrate the versatility of our implementation of phonon transport in combination with density functional-based methods to address specific nanoscale functionalities, thus potentially allowing for designing novel thermal devices. |
| first_indexed | 2024-04-13T06:48:36Z |
| format | Article |
| id | doaj.art-a55d9a18977245d0a4d3f114be05a4b3 |
| institution | Directory Open Access Journal |
| issn | 1099-4300 |
| language | English |
| last_indexed | 2024-04-13T06:48:36Z |
| publishDate | 2019-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Entropy |
| spelling | doaj.art-a55d9a18977245d0a4d3f114be05a4b32022-12-22T02:57:28ZengMDPI AGEntropy1099-43002019-07-0121873510.3390/e21080735e21080735Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function TechniquesLeonardo Medrano Sandonas0Rafael Gutierrez1Alessandro Pecchia2Alexander Croy3Gianaurelio Cuniberti4Institute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, GermanyInstitute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, GermanyConsiglio Nazionale delle Ricerche, ISMN, Via Salaria km 29.6, Monterotondo, 00017 Rome, ItalyInstitute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, GermanyInstitute for Materials Science and Max Bergmann Center of Biomaterials, TU Dresden, 01062 Dresden, GermanyA crucial goal for increasing thermal energy harvesting will be to progress towards atomistic design strategies for smart nanodevices and nanomaterials. This requires the combination of computationally efficient atomistic methodologies with quantum transport based approaches. Here, we review our recent work on this problem, by presenting selected applications of the PHONON tool to the description of phonon transport in nanostructured materials. The PHONON tool is a module developed as part of the Density-Functional Tight-Binding (DFTB) software platform. We discuss the anisotropic phonon band structure of selected puckered two-dimensional materials, helical and horizontal doping effects in the phonon thermal conductivity of boron nitride-carbon heteronanotubes, phonon filtering in molecular junctions, and a novel computational methodology to investigate time-dependent phonon transport at the atomistic level. These examples illustrate the versatility of our implementation of phonon transport in combination with density functional-based methods to address specific nanoscale functionalities, thus potentially allowing for designing novel thermal devices.https://www.mdpi.com/1099-4300/21/8/735phonon transportnanostructured materialsgreen’s functionsdensity-functional tight bindingLandauer approach, time-dependent transport |
| spellingShingle | Leonardo Medrano Sandonas Rafael Gutierrez Alessandro Pecchia Alexander Croy Gianaurelio Cuniberti Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques Entropy phonon transport nanostructured materials green’s functions density-functional tight binding Landauer approach, time-dependent transport |
| title | Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques |
| title_full | Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques |
| title_fullStr | Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques |
| title_full_unstemmed | Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques |
| title_short | Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green’s Function Techniques |
| title_sort | quantum phonon transport in nanomaterials combining atomistic with non equilibrium green s function techniques |
| topic | phonon transport nanostructured materials green’s functions density-functional tight binding Landauer approach, time-dependent transport |
| url | https://www.mdpi.com/1099-4300/21/8/735 |
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