Computational study of transmission function in p-phenylene sulfide and benzothiophene oligomers
The transmission function T(E), which describes the conduction in molecule, and the density of state (DOS) of the helical p-phenylene sulfide oligomer and of the fused-planar benzothiophene oligomer were calculated by using the non-equilibrium Green's function formalism. Although both the oligo...
Saved in:
| Main Authors: | , , |
|---|---|
| Other Authors: | |
| Format: | Article |
| Published: |
2018
|
| Subjects: | |
| Online Access: | https://repository.li.mahidol.ac.th/handle/123456789/20118 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Mahidol University |
| Summary: | The transmission function T(E), which describes the conduction in molecule, and the density of state (DOS) of the helical p-phenylene sulfide oligomer and of the fused-planar benzothiophene oligomer were calculated by using the non-equilibrium Green's function formalism. Although both the oligomers consist of benzene-(1,4)-dithiolate subunit, they have different T(E) and DOS near the Fermi level. The effect of replacing a sulfur atom inside the oligomer by an oxygen atom was additionally investigated. |
|---|