Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of Electrode
This research aimed to focus on polyphenylene (C6H4)n-based molecular electronic wires that have a current density ten times that of carbon nanotubes. The transport properties in polyphenylene molecular devices were simulated with two different metal electrodes using ab- initio code based on the den...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | fas |
| Published: |
Alzahra University
2025-06-01
|
| Series: | فیزیک کاربردی ایران |
| Subjects: | |
| Online Access: | https://jap.alzahra.ac.ir/article_8550_0a5b38f7f1de9dc3d1432d29792d0b54.pdf |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849430121552805888 |
|---|---|
| author | Mansoure Ilkhani Reza Faghih Mirzaee Shadi Sadeghian |
| author_facet | Mansoure Ilkhani Reza Faghih Mirzaee Shadi Sadeghian |
| author_sort | Mansoure Ilkhani |
| collection | DOAJ |
| description | This research aimed to focus on polyphenylene (C6H4)n-based molecular electronic wires that have a current density ten times that of carbon nanotubes. The transport properties in polyphenylene molecular devices were simulated with two different metal electrodes using ab- initio code based on the density functional theory (DFT) as well as the non-equilibrium Green's function (NEGF). First, the structure of polyphenylene (C6H4)n, nitrobenzene C6H5NO2, and aniline C6H5NH2 molecules was created and relaxed using SIESTA code. Then, the circuits were simulated and relaxed by two different types of electrodes of gold and silver using sulfur clamps. The passing flow through each circuit was calculated in the voltage range of -2V to +2V in spin and non-spin mode using TranSIESTA code to investigate the transfer properties. The results indicated that the use of gold electrode increased the current passing through the circuit. Examination of the upper and lower spins showed that there was no significant difference in the conduction of electrons with up and down spins. |
| format | Article |
| id | doaj-art-dd6524f9ee094dc5bdb994cf802b4d6d |
| institution | Kabale University |
| issn | 2783-1043 2783-1051 |
| language | fas |
| publishDate | 2025-06-01 |
| publisher | Alzahra University |
| record_format | Article |
| series | فیزیک کاربردی ایران |
| spelling | doaj-art-dd6524f9ee094dc5bdb994cf802b4d6d2025-08-20T03:28:06ZfasAlzahra Universityفیزیک کاربردی ایران2783-10432783-10512025-06-01152526310.22051/ijap.2025.50094.14478550Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of ElectrodeMansoure Ilkhani0Reza Faghih Mirzaee1Shadi Sadeghian2Associate Professor, Department of Physics, Shahr-e-Qods Branch, Islamic Azad University, Tehran, Iran.Associate Professor, Department of Computer Engineering, Shahr-e-Qods Branch, Islamic Azad University, Tehran, IranM. Sc. Graduated, Department of Computer Engineering, Shahr-e-Qods Branch, Islamic Azad University, Tehran, Iran.This research aimed to focus on polyphenylene (C6H4)n-based molecular electronic wires that have a current density ten times that of carbon nanotubes. The transport properties in polyphenylene molecular devices were simulated with two different metal electrodes using ab- initio code based on the density functional theory (DFT) as well as the non-equilibrium Green's function (NEGF). First, the structure of polyphenylene (C6H4)n, nitrobenzene C6H5NO2, and aniline C6H5NH2 molecules was created and relaxed using SIESTA code. Then, the circuits were simulated and relaxed by two different types of electrodes of gold and silver using sulfur clamps. The passing flow through each circuit was calculated in the voltage range of -2V to +2V in spin and non-spin mode using TranSIESTA code to investigate the transfer properties. The results indicated that the use of gold electrode increased the current passing through the circuit. Examination of the upper and lower spins showed that there was no significant difference in the conduction of electrons with up and down spins.https://jap.alzahra.ac.ir/article_8550_0a5b38f7f1de9dc3d1432d29792d0b54.pdfpolyphenylene devicesmolecular electronicsdensity functional theoryelectronic transportsiesta & transiesta |
| spellingShingle | Mansoure Ilkhani Reza Faghih Mirzaee Shadi Sadeghian Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of Electrode فیزیک کاربردی ایران polyphenylene devices molecular electronics density functional theory electronic transport siesta & transiesta |
| title | Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of Electrode |
| title_full | Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of Electrode |
| title_fullStr | Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of Electrode |
| title_full_unstemmed | Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of Electrode |
| title_short | Research Paper: Ab-Initio Simulation of the I-V Curve of Polyphenylene-Based Molecular Diodes: The Role of Electrode |
| title_sort | research paper ab initio simulation of the i v curve of polyphenylene based molecular diodes the role of electrode |
| topic | polyphenylene devices molecular electronics density functional theory electronic transport siesta & transiesta |
| url | https://jap.alzahra.ac.ir/article_8550_0a5b38f7f1de9dc3d1432d29792d0b54.pdf |
| work_keys_str_mv | AT mansoureilkhani researchpaperabinitiosimulationoftheivcurveofpolyphenylenebasedmoleculardiodestheroleofelectrode AT rezafaghihmirzaee researchpaperabinitiosimulationoftheivcurveofpolyphenylenebasedmoleculardiodestheroleofelectrode AT shadisadeghian researchpaperabinitiosimulationoftheivcurveofpolyphenylenebasedmoleculardiodestheroleofelectrode |