Abstract
References
- Gross, E., E. Runge, and O. Heinonen, Many-Particle Theory (Adam Hilger, 1991). There is no corresponding record for this reference.
- Szabo, A., and N.S. Ostlund, Modern quantum chemistry: introduction to advanced electronic structure theory. 2012: Courier Corporation.
- Griffiths, D.J. and D.F. Schroeter, Introduction to quantum mechanics. 2018: Cambridge University Press.
- Kohn, W., Nobel Lecture: Electronic structure of matter—wave functions and density functionals. Reviews of Modern Physics, 1999. 71(5): p. 1253.
- Hohenberg, P. and W. Kohn, Inhomogeneous electron gas. Physical review, 1964. 136(3B): p. B864.
- Kohn, W. and L.J. Sham, Self-consistent equations including exchange and correlation effects. Physical review, 1965. 140(4A): p. A1133.
- Onishi, T., Quantum Computational Chemistry. 2018: Springer.
- Jensen, F., Introduction to computational chemistry. 2017: John Wiley & Sons.
- Young, D., Computational chemistry: a practical guide for applying techniques to real-world problems. 2004: John Wiley & Sons.
- Miao, Q., Polycyclic Arenes and Heteroarenes: Synthesis, Properties, and Applications. 2015: John Wiley & Sons.
Abstract
Anthradithiophene (ADT) is a front-runner in the world of
small molecule semiconductors for photo electronics and organic electronics
(OE), especially in OPV is abbreviated organic photovoltaics and OFET is
abbreviated organic field effect transistors. In this study, ADT was optimized
using the Hartree-Fock (HF) and the density functional theory (DFT). The
highest occupied molecular orbital (HOMO), “conduction band” and lowest
occupied molecular orbital (LUMO), “valance band” were computed and from here
band gap energy was obtained. In addition, electrostatic potential map for the ADT
molecular levels were indicated and explained in detail. Results of using two
methods such as DFT and HF theory, confirmation of DFT is much better than the
HF theory.
Keywords
Band gap energy Anthradithiophene Electrostatic potential map Density Functional Theory Hartree-Fock Theory
References
- Gross, E., E. Runge, and O. Heinonen, Many-Particle Theory (Adam Hilger, 1991). There is no corresponding record for this reference.
- Szabo, A., and N.S. Ostlund, Modern quantum chemistry: introduction to advanced electronic structure theory. 2012: Courier Corporation.
- Griffiths, D.J. and D.F. Schroeter, Introduction to quantum mechanics. 2018: Cambridge University Press.
- Kohn, W., Nobel Lecture: Electronic structure of matter—wave functions and density functionals. Reviews of Modern Physics, 1999. 71(5): p. 1253.
- Hohenberg, P. and W. Kohn, Inhomogeneous electron gas. Physical review, 1964. 136(3B): p. B864.
- Kohn, W. and L.J. Sham, Self-consistent equations including exchange and correlation effects. Physical review, 1965. 140(4A): p. A1133.
- Onishi, T., Quantum Computational Chemistry. 2018: Springer.
- Jensen, F., Introduction to computational chemistry. 2017: John Wiley & Sons.
- Young, D., Computational chemistry: a practical guide for applying techniques to real-world problems. 2004: John Wiley & Sons.
- Miao, Q., Polycyclic Arenes and Heteroarenes: Synthesis, Properties, and Applications. 2015: John Wiley & Sons.
Details
| Primary Language | English |
|---|---|
| Subjects | Metrology, Applied and Industrial Physics |
| Journal Section | Articles |
| Authors | |
| Publication Date | July 19, 2019 |
| Submission Date | July 10, 2019 |
| Acceptance Date | July 16, 2019 |
| Published in Issue | Year 2019 Volume: 2 Issue: 1 |