Theoretical Study of Thermoelectric Properties of a Single Molecule of Diphenyl-Ether
Taking into consideration the research that has been conducted on the optical and electrical properties of molecular systems, especially the good thermoelectric energy conversion at a nanometric scale that such systems have presented, here we present a new alternative by using a particular diphenyl-...
| Main Authors: | , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2023-06-01
|
| Series: | Condensed Matter |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2410-3896/8/3/55 |
| _version_ | 1827726691622977536 |
|---|---|
| author | Rafael G. Toscano-Negrette José C. León-González Juan A. Vinasco Judith Helena Ojeda Silva Alvaro L. Morales Carlos A. Duque |
| author_facet | Rafael G. Toscano-Negrette José C. León-González Juan A. Vinasco Judith Helena Ojeda Silva Alvaro L. Morales Carlos A. Duque |
| author_sort | Rafael G. Toscano-Negrette |
| collection | DOAJ |
| description | Taking into consideration the research that has been conducted on the optical and electrical properties of molecular systems, especially the good thermoelectric energy conversion at a nanometric scale that such systems have presented, here we present a new alternative by using a particular diphenyl-ether molecule as a functional device. Such a molecular system is modeled as a planar segment coupled to two electrodes in the first-neighbor approximation within a tight-binding Hamiltonian. We study the electrical and thermal properties of diphenyl-ether molecules such as the electric current, electrical and thermal conductance, Seebeck coefficient, and figure of merit, in the strong and weak coupling regimes, considering different structural configurations and variations with temperature. Our results could be valuable for laboratory applications and/or verification since we characterize the diphenyl-ether molecule as a semiconductor device for different structural models. |
| first_indexed | 2024-03-10T22:54:27Z |
| format | Article |
| id | doaj.art-9f4ecc03bed0423984af4db37b5f4b11 |
| institution | Directory Open Access Journal |
| issn | 2410-3896 |
| language | English |
| last_indexed | 2024-03-10T22:54:27Z |
| publishDate | 2023-06-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Condensed Matter |
| spelling | doaj.art-9f4ecc03bed0423984af4db37b5f4b112023-11-19T10:07:37ZengMDPI AGCondensed Matter2410-38962023-06-01835510.3390/condmat8030055Theoretical Study of Thermoelectric Properties of a Single Molecule of Diphenyl-EtherRafael G. Toscano-Negrette0José C. León-González1Juan A. Vinasco2Judith Helena Ojeda Silva3Alvaro L. Morales4Carlos A. Duque5Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín 050010, ColombiaGrupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín 050010, ColombiaGrupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín 050010, ColombiaGrupo de Física de Materiales, Universidad Pedagógica y Tecnológica de Colombia, Tunja 150003, ColombiaGrupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín 050010, ColombiaGrupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín 050010, ColombiaTaking into consideration the research that has been conducted on the optical and electrical properties of molecular systems, especially the good thermoelectric energy conversion at a nanometric scale that such systems have presented, here we present a new alternative by using a particular diphenyl-ether molecule as a functional device. Such a molecular system is modeled as a planar segment coupled to two electrodes in the first-neighbor approximation within a tight-binding Hamiltonian. We study the electrical and thermal properties of diphenyl-ether molecules such as the electric current, electrical and thermal conductance, Seebeck coefficient, and figure of merit, in the strong and weak coupling regimes, considering different structural configurations and variations with temperature. Our results could be valuable for laboratory applications and/or verification since we characterize the diphenyl-ether molecule as a semiconductor device for different structural models.https://www.mdpi.com/2410-3896/8/3/55diphenyl-ethertight-bindingSeebeck coefficientfigure of merit <i>ZT</i> |
| spellingShingle | Rafael G. Toscano-Negrette José C. León-González Juan A. Vinasco Judith Helena Ojeda Silva Alvaro L. Morales Carlos A. Duque Theoretical Study of Thermoelectric Properties of a Single Molecule of Diphenyl-Ether Condensed Matter diphenyl-ether tight-binding Seebeck coefficient figure of merit <i>ZT</i> |
| title | Theoretical Study of Thermoelectric Properties of a Single Molecule of Diphenyl-Ether |
| title_full | Theoretical Study of Thermoelectric Properties of a Single Molecule of Diphenyl-Ether |
| title_fullStr | Theoretical Study of Thermoelectric Properties of a Single Molecule of Diphenyl-Ether |
| title_full_unstemmed | Theoretical Study of Thermoelectric Properties of a Single Molecule of Diphenyl-Ether |
| title_short | Theoretical Study of Thermoelectric Properties of a Single Molecule of Diphenyl-Ether |
| title_sort | theoretical study of thermoelectric properties of a single molecule of diphenyl ether |
| topic | diphenyl-ether tight-binding Seebeck coefficient figure of merit <i>ZT</i> |
| url | https://www.mdpi.com/2410-3896/8/3/55 |
| work_keys_str_mv | AT rafaelgtoscanonegrette theoreticalstudyofthermoelectricpropertiesofasinglemoleculeofdiphenylether AT josecleongonzalez theoreticalstudyofthermoelectricpropertiesofasinglemoleculeofdiphenylether AT juanavinasco theoreticalstudyofthermoelectricpropertiesofasinglemoleculeofdiphenylether AT judithhelenaojedasilva theoreticalstudyofthermoelectricpropertiesofasinglemoleculeofdiphenylether AT alvarolmorales theoreticalstudyofthermoelectricpropertiesofasinglemoleculeofdiphenylether AT carlosaduque theoreticalstudyofthermoelectricpropertiesofasinglemoleculeofdiphenylether |