Quantum Transport through Asymmetrical Molecular channel Azulene: Role of Orbital Interference
Fuente:
arXiv
Guardado en:
| Autores principales: | , |
|---|---|
| Formato: | Preprint |
| Publicado: |
2024
|
| Materias: | |
| Acceso en línea: | |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| _version_ | 1866913627623129088 |
|---|---|
| author | Das, Koushik R. Dutta, Sudipta |
| author_facet | Das, Koushik R. Dutta, Sudipta |
| contents | We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we analyze quantum interference (QI) among the molecular orbitals in each contact configuration. Our results reveal distinct transmission profiles and varying current responses among configurations, with the configuration 1-3 displaying the highest conductivity at higher bias due to strong constructive interference of the Highest Occupied Molecular Orbital (HOMO). Conversely, configuration 5-7 exhibit weak conductance and antiresonance at the Fermi energy, attributed to dominant destructive interference among the frontier molecular orbitals. Configuration 2-6 is found to exhibit asymmetric I-V characteristics, due to the dipolar nature of the azulene molecule. These findings underscore the significance of QI effects in shaping the transport properties of azulene, and molecule-based devices in general. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2412_19472 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Quantum Transport through Asymmetrical Molecular channel Azulene: Role of Orbital Interference Das, Koushik R. Dutta, Sudipta Mesoscale and Nanoscale Physics Materials Science We investigate electron transport through azulene molecule with four distinct electrode contact geometries using the non-equilibrium Green's function formalism within the tight-binding Hamiltonian. Employing the Q-matrix approach, we analyze quantum interference (QI) among the molecular orbitals in each contact configuration. Our results reveal distinct transmission profiles and varying current responses among configurations, with the configuration 1-3 displaying the highest conductivity at higher bias due to strong constructive interference of the Highest Occupied Molecular Orbital (HOMO). Conversely, configuration 5-7 exhibit weak conductance and antiresonance at the Fermi energy, attributed to dominant destructive interference among the frontier molecular orbitals. Configuration 2-6 is found to exhibit asymmetric I-V characteristics, due to the dipolar nature of the azulene molecule. These findings underscore the significance of QI effects in shaping the transport properties of azulene, and molecule-based devices in general. |
| title | Quantum Transport through Asymmetrical Molecular channel Azulene: Role of Orbital Interference |
| topic | Mesoscale and Nanoscale Physics Materials Science |
| url | https://arxiv.org/abs/2412.19472 |