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Study of structural, optical properties and electronic structure of PTCDI-C5 organic nanostructure
- Publication Year :
- 2018
- Publisher :
- ELSEVIER SCIENCE BV, 2018.
-
Abstract
- WOS: 000418590200003 This work reports the change in the structural, electronic, spectroscopic and optical properties of N,N'-Dipentyl-3,4,9,10-perylenedicarboximide (PTCDI-C5) small molecule via experimental and theoretical techniques. Experimental and simple models were taken into consideration to calculate the refractive index (n) of PTCDI-C5 from its energy gap (E-g) data. Electrical conductance was recorded. UV, FT-IR and FT-Raman spectra characteristics and the electronic properties of PTCDI-C5 were also recorded time-dependent (TD) DFT approach based on optimized structure with different solvent environments. The results herein obtained reveal that PTCDI-C5 material is suitable for UV and chemical sensors due to its good optoelectronic paramaters. (C) 2017 Elsevier B.V. All rights reserved. Management Unit of Scientific Research Projects of Mus Alparslan University (MUSBAP)Mus Alparslan University [0001] The numerical calculations reported in this paper were partially performed at TUBITAK ULAKBIM, High Performance and Grid Computing Centre (TRUBA resources). This study was supported by The Management Unit of Scientific Research Projects of Mus Alparslan University (MUSBAP) under Project 0001.
- Subjects :
- Electronic structure
Nanostructure
Materials science
Band gap
Refractive index
General Physics and Astronomy
02 engineering and technology
Density-functional theory
010402 general chemistry
01 natural sciences
Spectral line
Electrical resistance and conductance
Electrical resistivity and conductivity
Electrical conductivity
Physical and Theoretical Chemistry
Organic nanostructures
Optical properties
business.industry
021001 nanoscience & nanotechnology
0104 chemical sciences
Optoelectronics
Density functional theory
0210 nano-technology
business
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....0544a120846b553d48f240f554f19157