Structure and Raman Spectra of C60 and C70 Fullerenes Encased into Single-Walled Boron Nitride Nanotubes: A Theoretical Study

Abstract

We report the structures and the nonresonant Raman spectra of hybrid systems composed of carbon fullerenes (C 60 and C 70 ) encased within single walled boron nitride nanotube. The optimal structure of these systems are derived from total energy minimization using a convenient Lennard-Jones expression of the van der Waals intermolecular potential. The Raman spectra have been calculated as a function of nanotube diameter and fullerene concentration using the bond polarizability model combined with the spectral moment method. These results should be useful for the interpretation of the experimental Raman spectra of boron nitride nanotubes encasing C 60 and C 70 fullerenes.

Excitation Energy Transfer via Electron Transfer between a Semi‐Conducting Single Walled‐Carbon Nanotube and Encapsulated Zinc Porphyrin or Photovoltaic Application

“…This approach holds promise for efficient SWNT-based solar cells. [37,38] Additionally, SWNTs possess the capability to transport charge carriers at significantly faster rates compared to conventional polymers. However, they also have the ability to quench excitons (electron-hole pairs in an excited state) and trap free charges, which can potentially reduce the performance of the devices.…”

“…Furthermore, SWNTs function as electron donors and photoabsorbers, contributing to balanced photocurrent in both the visible and near‐infrared regions. This approach holds promise for efficient SWNT‐based solar cells [37,38] . Additionally, SWNTs possess the capability to transport charge carriers at significantly faster rates compared to conventional polymers.…”

van der Waals interactions on semiconducting single-walled carbon nanotubes filled with porphyrin molecules: structure optimisation and Raman analysis

“…21,22 Indeed, conjugated polymer/fullerenebased BHJ OSCs have made tremendous advancements, and these common combinations have led to power conversion efficiencies (PCE) between 6% and 11.5%. [23][24][25] However, the basic flaws of the fullerene family, such as poor absorption in the solar spectrum region, 9,26 restricted optoelectronic tunability, low charge mobility, and thermal instability, eventually constrain the performance of these kinds of devices. 27 In this regard, Scientists have proposed carbon nanotubes (CNTs), especially single-walled carbon nanotubes (SWCNTs), [28][29][30][31] as potential substitutes for fullerenes due to their unique structures, excellent photochemical stability, 32 and electronic properties.…”

A spin-less particle on a rotating curved surface in Minkowski space

“…In recent decades, the quantum physics on a rotating surface attracted more practical concerns to understand the energetic spectra of low-dimensional nanostructures [13][14][15][16]. Not only may some molecules (i.e.…”