INVESTIGATION OF OPTOELECTRONIC PROPERTIES OF N3 DYE-SENSITIZED TIO2 NANO-CRYSTALS BY HYBRID METHODS: ONIOM (QM/MM) CALCULATIONS

Q: How can I download an article?

To download an article from SID, first log in to the site, search for the article title, and click on the 'Download Article' option.

Q: How can I download an ISI article?

To download an ISI article on SID, enter the keyword or article title in the search bar, view the relevant results, click on the desired article, and select the 'Download Article' option.

Q: How can I access the SID database?

To access the SID database, visit SID.ir, create an account, and log in to access scientific resources.

Q: Is downloading articles from SID free?

Some articles on SID are available for free, while others require payment. Details are specified on the article's page.

OFTADEH MOHSEN; TAVAKOLIZADEH LEILA

مرکز اطلاعات علمی Scientific Information Database (SID) - Trusted Source for Research and Academic Resources

Journal Paper

Paper Information

Journal: INTERNATIONAL NANO LETTERS (INL) Year:2013 | Volume:3 | Issue:3 Page(s): 1-4

Download Full-Text

View:

332

Download:

100

Cites:

Information Journal Paper

Title

INVESTIGATION OF OPTOELECTRONIC PROPERTIES OF N3 DYE-SENSITIZED TIO2 NANO-CRYSTALS BY HYBRID METHODS: ONIOM (QM/MM) CALCULATIONS

Author(s)

OFTADEH MOHSEN | TAVAKOLIZADEH LEILA | Issue Writer Certificate

Keywords

DFT

GAP ENERGY

SENSITIZED DYE

OPTICAL PROPERTIES

Abstract

In this article, Ru (4, 4'-dicarboxy-2, 2'-bipyridine) 2 (NCS) 2 dye (N3) and some derivatives were investigated using Density Functional Theory (DFT) calculations in solution to elucidate the influence of the environment and substituted groups on electronic properties. Full geometry optimization and investigation of electronic properties of N3 dye and some derivatives were performed using DFT and HF calculations. The singlet ground state geometries were fully optimized at the B3LYP/3-21G** level of theory through the Gaussian 98 program. Based on the computed results, the optoelectronic properties are sensitive to chemical solvent environments. Moreover, the properties of anatase cluster (TiO2) models have been investigated, and N3 dyes have been adsorbed on TiO2 nano-particle with diprotonated states. The modified N3 dyes highly affected the electronic structure. This leads to significant changes in the adsorption spectra as compared to the N3 dyes. Through hybrid methods, the properties of interfacial electronic coupling of the combined system were estimated. The results of some combined systems showed that the electronic coupling, lowest lowest unoccupied molecular orbitals, and the TiO2 conduction band resided in the visible region.

Cites

No record.

References

Cite

APA: Copy

OFTADEH, MOHSEN, & TAVAKOLIZADEH, LEILA. (2013). INVESTIGATION OF OPTOELECTRONIC PROPERTIES OF N3 DYE-SENSITIZED TIO₂ NANO-CRYSTALS BY HYBRID METHODS: ONIOM (QM/MM) CALCULATIONS. INTERNATIONAL NANO LETTERS (INL), 3(3), 1-4. SID. https://sid.ir/paper/321372/en

Vancouver: Copy

OFTADEH MOHSEN, TAVAKOLIZADEH LEILA. INVESTIGATION OF OPTOELECTRONIC PROPERTIES OF N3 DYE-SENSITIZED TIO₂ NANO-CRYSTALS BY HYBRID METHODS: ONIOM (QM/MM) CALCULATIONS. INTERNATIONAL NANO LETTERS (INL)[Internet]. 2013;3(3):1-4. Available from: https://sid.ir/paper/321372/en

IEEE: Copy

MOHSEN OFTADEH, and LEILA TAVAKOLIZADEH, “INVESTIGATION OF OPTOELECTRONIC PROPERTIES OF N3 DYE-SENSITIZED TIO₂ NANO-CRYSTALS BY HYBRID METHODS: ONIOM (QM/MM) CALCULATIONS,” INTERNATIONAL NANO LETTERS (INL), vol. 3, no. 3, pp. 1–4, 2013, [Online]. Available: https://sid.ir/paper/321372/en

Related Journal Papers

No record.

Related Seminar Papers

No record.

Related Plans

No record.

Recommended Workshops