Optoelectronic properties of phosphorene quantum dots functionalized with free base porphyrins

A. Samia, E. Feddi, C. A. Duque, M. E. Mora-Ramos, V. Akimov, J. D. Correa

Resultado de la investigación: Contribución a una revistaArtículo

Resumen

Electronic and optical properties of phosphorene quantum dots functionalized with an organic molecule, porphyrin, are investigated using density functional theory with two different van der Waals functionals. The electronic structure of this complex is obtained and with this information, the real and imaginary parts of the dielectric function are calculated, from which, the interband optical response can be determined. Depending on the size of the quantum dot and the relative orientation between the dot and the organic molecule, it is found that the porphyrin physisorption leads to important modifications of the energy spectrum of the functionalized blue phosphorene quantum dots. These changes reflect in the optical response of the complex which shows features that come from both the blue phosphorene structure and the organic molecule. It is also found that the rotations of the molecule with respect to the phosphorene quantum dot do not practically alter the value of the binding energy.

Idioma originalInglés
Número de artículo109278
PublicaciónComputational Materials Science
Volumen171
DOI
EstadoPublicada - 1 ene 2020

Huella dactilar

Porphyrin
Porphyrins
Optoelectronics
Quantum Dots
porphyrins
Optoelectronic devices
Semiconductor quantum dots
quantum dots
Molecules
molecules
Physisorption
Van Der Waals
Binding Energy
Electronic Properties
Electronic Structure
Energy Spectrum
Binding energy
Density Functional
functionals
Electronic properties

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title = "Optoelectronic properties of phosphorene quantum dots functionalized with free base porphyrins",
abstract = "Electronic and optical properties of phosphorene quantum dots functionalized with an organic molecule, porphyrin, are investigated using density functional theory with two different van der Waals functionals. The electronic structure of this complex is obtained and with this information, the real and imaginary parts of the dielectric function are calculated, from which, the interband optical response can be determined. Depending on the size of the quantum dot and the relative orientation between the dot and the organic molecule, it is found that the porphyrin physisorption leads to important modifications of the energy spectrum of the functionalized blue phosphorene quantum dots. These changes reflect in the optical response of the complex which shows features that come from both the blue phosphorene structure and the organic molecule. It is also found that the rotations of the molecule with respect to the phosphorene quantum dot do not practically alter the value of the binding energy.",
keywords = "DFT, Optical, Phosphorene, Quantum-dots",
author = "A. Samia and E. Feddi and Duque, {C. A.} and Mora-Ramos, {M. E.} and V. Akimov and Correa, {J. D.}",
year = "2020",
month = "1",
day = "1",
doi = "10.1016/j.commatsci.2019.109278",
language = "Ingl{\'e}s",
volume = "171",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",

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Optoelectronic properties of phosphorene quantum dots functionalized with free base porphyrins. / Samia, A.; Feddi, E.; Duque, C. A.; Mora-Ramos, M. E.; Akimov, V.; Correa, J. D.

En: Computational Materials Science, Vol. 171, 109278, 01.01.2020.

Resultado de la investigación: Contribución a una revistaArtículo

TY - JOUR

T1 - Optoelectronic properties of phosphorene quantum dots functionalized with free base porphyrins

AU - Samia, A.

AU - Feddi, E.

AU - Duque, C. A.

AU - Mora-Ramos, M. E.

AU - Akimov, V.

AU - Correa, J. D.

PY - 2020/1/1

Y1 - 2020/1/1

N2 - Electronic and optical properties of phosphorene quantum dots functionalized with an organic molecule, porphyrin, are investigated using density functional theory with two different van der Waals functionals. The electronic structure of this complex is obtained and with this information, the real and imaginary parts of the dielectric function are calculated, from which, the interband optical response can be determined. Depending on the size of the quantum dot and the relative orientation between the dot and the organic molecule, it is found that the porphyrin physisorption leads to important modifications of the energy spectrum of the functionalized blue phosphorene quantum dots. These changes reflect in the optical response of the complex which shows features that come from both the blue phosphorene structure and the organic molecule. It is also found that the rotations of the molecule with respect to the phosphorene quantum dot do not practically alter the value of the binding energy.

AB - Electronic and optical properties of phosphorene quantum dots functionalized with an organic molecule, porphyrin, are investigated using density functional theory with two different van der Waals functionals. The electronic structure of this complex is obtained and with this information, the real and imaginary parts of the dielectric function are calculated, from which, the interband optical response can be determined. Depending on the size of the quantum dot and the relative orientation between the dot and the organic molecule, it is found that the porphyrin physisorption leads to important modifications of the energy spectrum of the functionalized blue phosphorene quantum dots. These changes reflect in the optical response of the complex which shows features that come from both the blue phosphorene structure and the organic molecule. It is also found that the rotations of the molecule with respect to the phosphorene quantum dot do not practically alter the value of the binding energy.

KW - DFT

KW - Optical

KW - Phosphorene

KW - Quantum-dots

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U2 - 10.1016/j.commatsci.2019.109278

DO - 10.1016/j.commatsci.2019.109278

M3 - Artículo

AN - SCOPUS:85072517436

VL - 171

JO - Computational Materials Science

JF - Computational Materials Science

SN - 0927-0256

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