Araştırma Makalesi
Yıl 2019,
Cilt: 3 , 40 - 44, 31.12.2019
Öz
Kaynakça
- Andersen, H. C. (1980). Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys. 72(4), 2384-2393.
- Aradi, B., Hourahine, B., Frauenheim, T. (2007). DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method. J. Phys. Chem. A 111, 5678-5684.
- Cheng, Z., Wang, Y., O’Carol, D. M. (2019). Influence of partially-oxidized silver back electrodes on the electrical properties and stability of organic semiconductor diodes. Org. Electron. 70, 179-185.
- Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim Th., Suhai, S. Seifert G. (1998). Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys. Rev. B 58, 7260-7268.
- Gaus, M., Goez, A., & Elstneri, M. (2013). Parametrization and Benchmark of DFTB3 for Organic Molecules. J. Chem. Theory Comput. 9, 338-354.Kettner, O., Pein, A., Trimmel, G., Christian, P., Röthel, C., Salzmann, I., Resel, R., Lakhwani, G., Lombeck, F., Sommer, M., Friedel, B., (2016). Mixed side-chain geometries for aggregation control of poly(fluorene- alt-bithiophene) and their effects on photophysics and charge transport. Synth. Met. 220, 162–173.
- Kubillus, M., Kubař, T., Gaus, M., Řezáč, J., & Elstner, M. (2015). Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems. J. Chem. Theory Comput. 11, 332–342.
- Kurban, M. (2018). Electronic structure, optical and structural properties of Si, Ni, B and N-doped a carbon nanotube: DFT study. Optik 172, 295-301.
- Kurban, M. (2018). Size and composition dependent structure of ternary Cd-Te-Se nanoparticles. Turk. J. Phys. 42, 443-454.
- Kurban, M., Malcıoğlu, O. B., Erkoç, Ş. (2016). Structural and thermal properties of Cd–Zn–Te ternary nanoparticles: Molecular-dynamics simulations. Chem. Phys. 464, 40-45.
- Sirringhaus, H., Kawase, T., Friend, R. H., Shimoda, T., Inbasekaran, M., Wu, W., Woo, E. P. (2000). High-Resolution Inkjet Printing of All-Polymer Transistor Circuits. Science 290, 2123-2126.
- Wang, X., Wasapinyokul, K., Tan, W. D., Rawcliffe, R. Campbell, A. J., Bradley, D. D. C. (2010). Device physics of highly sensitive thin film polyfluorene copolymer organic phototransistors. J. Appl. Phys. 107, 024509 (1-10).
- Zhang, X., Dong, H., Hu, W. (2018). Organic Semiconductor Single Crystals for Electronics and Photonics. 30, 1801048 (1-34).
The effects of a single atom substitution and temperature on electronic and photophysical properties F8T2 organic material
Öz
The electronic and photophysical features
of F8T2 organic semiconductor-based
on a single atom substitution and temperature have been carried out by the
self-consistent charge density-functional based tight-binding (SCC-DFTB) which
is based on the density functional theory (DFT) and molecular dynamics (MD)
methods. First of all, the heat
treatment was carried out on the F8T2 from 50 K to 600 K. After that, the optoelectronic
features of F8T2 by substitution of some nonmetallic single atoms, such as
Fluorine (F), Bromine (Br) and Iodine (I) was studied. Herein, the dipole moments, HOMO, LUMO, bandgap and
Fermi energies were searched. Also, the absorbance has been examined by
time-dependent (TD)-DFTB. The obtained results of F8T2 were compared to
experimental results. The HOMO value
was found as -5.045 eV, which is compatible with its experimental value (-5.44
eV); the LUMO value was found -2.729 eV, which is coherent with the
experimental LUMO value (-2.95 eV). Similarly, the bandgap of F8T2 (2.32 eV) was
found to be compatible with measured result (2.49 eV). The bandgap for F8T2
increased from 2.32 eV (at 0 K) to 3.03 K (at 663.38 K) which is about 0.71 eV
wide than that of F8T2 at 0 K. The maximum absorbance is found as 437 nm which
is very well matched with experimental value (465 nm).
Anahtar Kelimeler
Kaynakça
- Andersen, H. C. (1980). Molecular dynamics simulations at constant pressure and/or temperature. J. Chem. Phys. 72(4), 2384-2393.
- Aradi, B., Hourahine, B., Frauenheim, T. (2007). DFTB+, a Sparse Matrix-Based Implementation of the DFTB Method. J. Phys. Chem. A 111, 5678-5684.
- Cheng, Z., Wang, Y., O’Carol, D. M. (2019). Influence of partially-oxidized silver back electrodes on the electrical properties and stability of organic semiconductor diodes. Org. Electron. 70, 179-185.
- Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim Th., Suhai, S. Seifert G. (1998). Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties. Phys. Rev. B 58, 7260-7268.
- Gaus, M., Goez, A., & Elstneri, M. (2013). Parametrization and Benchmark of DFTB3 for Organic Molecules. J. Chem. Theory Comput. 9, 338-354.Kettner, O., Pein, A., Trimmel, G., Christian, P., Röthel, C., Salzmann, I., Resel, R., Lakhwani, G., Lombeck, F., Sommer, M., Friedel, B., (2016). Mixed side-chain geometries for aggregation control of poly(fluorene- alt-bithiophene) and their effects on photophysics and charge transport. Synth. Met. 220, 162–173.
- Kubillus, M., Kubař, T., Gaus, M., Řezáč, J., & Elstner, M. (2015). Parameterization of the DFTB3 Method for Br, Ca, Cl, F, I, K, and Na in Organic and Biological Systems. J. Chem. Theory Comput. 11, 332–342.
- Kurban, M. (2018). Electronic structure, optical and structural properties of Si, Ni, B and N-doped a carbon nanotube: DFT study. Optik 172, 295-301.
- Kurban, M. (2018). Size and composition dependent structure of ternary Cd-Te-Se nanoparticles. Turk. J. Phys. 42, 443-454.
- Kurban, M., Malcıoğlu, O. B., Erkoç, Ş. (2016). Structural and thermal properties of Cd–Zn–Te ternary nanoparticles: Molecular-dynamics simulations. Chem. Phys. 464, 40-45.
- Sirringhaus, H., Kawase, T., Friend, R. H., Shimoda, T., Inbasekaran, M., Wu, W., Woo, E. P. (2000). High-Resolution Inkjet Printing of All-Polymer Transistor Circuits. Science 290, 2123-2126.
- Wang, X., Wasapinyokul, K., Tan, W. D., Rawcliffe, R. Campbell, A. J., Bradley, D. D. C. (2010). Device physics of highly sensitive thin film polyfluorene copolymer organic phototransistors. J. Appl. Phys. 107, 024509 (1-10).
- Zhang, X., Dong, H., Hu, W. (2018). Organic Semiconductor Single Crystals for Electronics and Photonics. 30, 1801048 (1-34).
Toplam 12 adet kaynakça vardır.
Ayrıntılar
| Birincil Dil | İngilizce |
|---|---|
| Bölüm | Araştırma Makaleleri |
| Yazarlar | |
| Yayımlanma Tarihi | 31 Aralık 2019 |
| Kabul Tarihi | 23 Aralık 2019 |
| Yayımlandığı Sayı | Yıl 2019 Cilt: 3 |
