Short bandgap of porphyrin molecules (Py) filled in a semiconducting single-walled carbon nanotube (Py@NT17) for highly efficient organic photovoltaic cells
No Thumbnail Available
Date
2023
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
In this paper, the porphyrin (Py) molecule, which is filled in the semiconducting single-walled carbon nanotube (SWNT) known as CNT17, is investigated. We have calculated the optoelectronic characteristics of two configurations of the hybrid system with a single Py molecule filled into CNT17 (Py@CNT17 and Py2@CNT17) using density functional theory (DFT). According to the investigation's findings, a charge transfer occurred between the Py molecules and the CNT17 nanotube, confirming the stability of the structure. As determined by the electronic calculation, we discovered that the rise in the fermi energy position of CNT17 after encapsulation, suggests a CT connection between Py and CNT17.
Description
Keywords
SWNTs, Charge transfer, Porphyrin