A comparison study on the electronic structures, lattice dynamics and thermoelectric properties of bulk silicon and silicon nanotubes
In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube （SiNT）, the elec- tronic structures, the lattice dynamics, and the thermoelectric properties of bulk silicon （bulk Si） and a SiNT have been calculated in this work using density functional theory and Bol...
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| Published in | Chinese physics B Vol. 22; no. 11; pp. 477 - 482 |
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| Main Author | |
| Format | Journal Article |
| Language | English |
| Published |
01.11.2013
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| Subjects | |
| Online Access | Get full text |
| ISSN | 1674-1056 2058-3834 1741-4199 |
| DOI | 10.1088/1674-1056/22/11/117101 |
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| Abstract | In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube （SiNT）, the elec- tronic structures, the lattice dynamics, and the thermoelectric properties of bulk silicon （bulk Si） and a SiNT have been calculated in this work using density functional theory and Boltzmann transport theory. Our results suggest that the thermal conductivity of a SiNT is reduced by a factor of 1, while its electrical conductivity is improved significantly, although the Seebeck coefficient is increased slightly as compared to those of the bulk Si. As a consequence, the figure of merit （ZT） of a SiNT at 1200 K is enhanced by 12 times from 0.08 for bulk Si to 1.10. The large enhancement in electrical conductivity originates from the largely increased density of states at the Fermi energy level and the obviously narrowed band gap. The significant reduction in thermal conductivity is ascribed to the remarkably suppressed phonon thermal conductivity caused by a weakened covalent bonding, a decreased phonon density of states, a reduced phonon vibration frequency, as well as a shortened mean free path of phonons. The other factors influencing the thermoelectric properties have also been studied from the perspective of electronic structures and lattice dynamics. |
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| AbstractList | In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube (SiNT), the electronic structures, the lattice dynamics, and the thermoelectric properties of bulk silicon (bulk Si) and a SiNT have been calculated in this work using density functional theory and Boltzmann transport theory. Our results suggest that the thermal conductivity of a SiNT is reduced by a factor of 1, while its electrical conductivity is improved significantly, although the Seebeck coefficient is increased slightly as compared to those of the bulk Si. As a consequence, the figure of merit (ZT) of a SiNT at 1200 K is enhanced by 12 times from 0.08 for bulk Si to 1.10. The large enhancement in electrical conductivity originates from the largely increased density of states at the Fermi energy level and the obviously narrowed band gap. The significant reduction in thermal conductivity is ascribed to the remarkably suppressed phonon thermal conductivity caused by a weakened covalent bonding, a decreased phonon density of states, a reduced phonon vibration frequency, as well as a shortened mean free path of phonons. The other factors influencing the thermoelectric properties have also been studied from the perspective of electronic structures and lattice dynamics. In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube （SiNT）, the elec- tronic structures, the lattice dynamics, and the thermoelectric properties of bulk silicon （bulk Si） and a SiNT have been calculated in this work using density functional theory and Boltzmann transport theory. Our results suggest that the thermal conductivity of a SiNT is reduced by a factor of 1, while its electrical conductivity is improved significantly, although the Seebeck coefficient is increased slightly as compared to those of the bulk Si. As a consequence, the figure of merit （ZT） of a SiNT at 1200 K is enhanced by 12 times from 0.08 for bulk Si to 1.10. The large enhancement in electrical conductivity originates from the largely increased density of states at the Fermi energy level and the obviously narrowed band gap. The significant reduction in thermal conductivity is ascribed to the remarkably suppressed phonon thermal conductivity caused by a weakened covalent bonding, a decreased phonon density of states, a reduced phonon vibration frequency, as well as a shortened mean free path of phonons. The other factors influencing the thermoelectric properties have also been studied from the perspective of electronic structures and lattice dynamics. |
| Author | 路朋献 屈凌波 程巧换 |
| AuthorAffiliation | College of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450001, China College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengztou 450001, China |
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| CitedBy_id | crossref_primary_10_1016_j_physb_2024_416435 crossref_primary_10_1038_s41598_024_82561_x crossref_primary_10_1016_j_apsusc_2022_153710 crossref_primary_10_1016_j_jlumin_2024_120923 crossref_primary_10_1007_s12633_021_01324_9 crossref_primary_10_1016_j_physb_2017_02_029 |
| Cites_doi | 10.1186/1556-276X-6-502 10.1063/1.1736238 10.1063/1.1852072 10.1557/PROC-1044-U02-04 10.1063/1.362516 10.1063/1.3131842 10.1103/PhysRev.133.A1143 10.1063/1.3443707 10.1103/PhysRevB.56.12290 10.1038/nature06381 10.1088/0953-8984/2/19/007 10.1186/1556-276X-7-116 10.1021/jp205333m 10.1063/1.3078157 10.1088/1674-1056/20/4/046103 10.1021/jp210583f 10.1038/nature06458 10.1002/adfm.200900250 10.1017/CBO9781139644075 10.1063/1.3421543 10.1103/PhysRevB.59.7413 10.1063/1.3593193 10.1021/nl101836z 10.1063/1.3270161 10.1088/1674-1056/20/10/106202 10.1166/jctn.2010.1563 10.1103/PhysRev.140.A1133 10.1166/jctn.2008.2454 10.1063/1.3273485 10.1007/s11664-999-0211-y 10.1088/1674-1056/18/1/046 10.1103/PhysRevB.62.2899 10.1088/0953-8984/14/11/301 10.1209/0295-5075/93/47010 10.1063/1.3437252 10.1063/1.3204005 |
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| Notes | In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube （SiNT）, the elec- tronic structures, the lattice dynamics, and the thermoelectric properties of bulk silicon （bulk Si） and a SiNT have been calculated in this work using density functional theory and Boltzmann transport theory. Our results suggest that the thermal conductivity of a SiNT is reduced by a factor of 1, while its electrical conductivity is improved significantly, although the Seebeck coefficient is increased slightly as compared to those of the bulk Si. As a consequence, the figure of merit （ZT） of a SiNT at 1200 K is enhanced by 12 times from 0.08 for bulk Si to 1.10. The large enhancement in electrical conductivity originates from the largely increased density of states at the Fermi energy level and the obviously narrowed band gap. The significant reduction in thermal conductivity is ascribed to the remarkably suppressed phonon thermal conductivity caused by a weakened covalent bonding, a decreased phonon density of states, a reduced phonon vibration frequency, as well as a shortened mean free path of phonons. The other factors influencing the thermoelectric properties have also been studied from the perspective of electronic structures and lattice dynamics. electronic structure, lattice dynamics, thermoelectric properties, silicon nanotube 11-5639/O4 Lu Peng-Xian, Qu Ling-Bo, Cheng Qiao-Huan（College of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450001, China College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou 450001, China） ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23 |
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| References_xml | – ident: 7 doi: 10.1186/1556-276X-6-502 – ident: 16 doi: 10.1063/1.1736238 – start-page: 281 year: 1979 ident: 25 publication-title: Solid State Physics – ident: 26 doi: 10.1063/1.1852072 – ident: 38 doi: 10.1557/PROC-1044-U02-04 – ident: 32 doi: 10.1063/1.362516 – ident: 24 doi: 10.1063/1.3131842 – ident: 35 doi: 10.1103/PhysRev.133.A1143 – ident: 3 doi: 10.1063/1.3443707 – volume: 16 start-page: 1946 issn: 0556-2805 year: 1977 ident: 22 publication-title: Phys. Rev. – ident: 36 doi: 10.1103/PhysRevB.56.12290 – ident: 5 doi: 10.1038/nature06381 – volume: 2 start-page: 4395 issn: 0953-8984 year: 1990 ident: 21 publication-title: J. Phys: Condens. Matt. doi: 10.1088/0953-8984/2/19/007 – ident: 11 doi: 10.1186/1556-276X-7-116 – ident: 12 doi: 10.1021/jp205333m – ident: 23 doi: 10.1063/1.3078157 – volume: 20 start-page: 046103 issn: 1674-1056 year: 2011 ident: 29 publication-title: Chin. Phys. doi: 10.1088/1674-1056/20/4/046103 – ident: 10 doi: 10.1021/jp210583f – ident: 6 doi: 10.1038/nature06458 – ident: 30 doi: 10.1002/adfm.200900250 – ident: 34 doi: 10.1017/CBO9781139644075 – ident: 4 doi: 10.1063/1.3421543 – ident: 20 doi: 10.1103/PhysRevB.59.7413 – ident: 13 doi: 10.1063/1.3593193 – ident: 14 doi: 10.1021/nl101836z – ident: 27 doi: 10.1063/1.3270161 – volume: 20 start-page: 106202 issn: 1674-1056 year: 2011 ident: 1 publication-title: Chin. Phys. doi: 10.1088/1674-1056/20/10/106202 – ident: 15 doi: 10.1166/jctn.2010.1563 – ident: 18 doi: 10.1103/PhysRev.140.A1133 – volume: 5 start-page: 141 issn: 1546-1955 year: 2008 ident: 39 publication-title: J. Comput. Theor. Nanosci. doi: 10.1166/jctn.2008.2454 – ident: 8 doi: 10.1063/1.3273485 – year: 1976 ident: 31 publication-title: Solid State Physics – ident: 33 doi: 10.1007/s11664-999-0211-y – volume: 18 start-page: 287 issn: 1674-1056 year: 2009 ident: 2 publication-title: Chin. Phys. doi: 10.1088/1674-1056/18/1/046 – ident: 19 doi: 10.1103/PhysRevB.62.2899 – volume: 14 start-page: 2717 issn: 0953-8984 year: 2002 ident: 17 publication-title: J. Phys.: Condens. Matt. doi: 10.1088/0953-8984/14/11/301 – volume: 93 start-page: 47010 issn: 0295-5075 year: 2011 ident: 37 publication-title: Europhys. Lett. doi: 10.1209/0295-5075/93/47010 – ident: 28 doi: 10.1063/1.3437252 – ident: 9 doi: 10.1063/1.3204005 |
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| Snippet | In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube （SiNT）, the elec- tronic structures, the lattice dynamics, and... In order to investigate the mechanism of the electron and phonon transport in a silicon nanotube (SiNT), the electronic structures, the lattice dynamics, and... |
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| SubjectTerms | Dynamic mechanical properties Dynamic structural analysis Dynamics Electronic structure Phonons Silicon Thermal conductivity Thermoelectricity 体硅 变速器结构 密度泛函理论 晶格动力学 热传导率 热电性能 电子结构 硅纳米管 |
| Title | A comparison study on the electronic structures, lattice dynamics and thermoelectric properties of bulk silicon and silicon nanotubes |
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