@article{677c852decdb4b3ca0ed87d6f158abc7,
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.}",
note = "Funding Information: The authors thank the Laboratorio de Simulaci{\'o}n y Computaci{\'o}n Cient{\'i}fica of Universidad de Medell{\'i}n for computational facilities. MEMR thanks the colleagues at the Universidad de Medell{\'i}n, for hospitality during the preparation of this work. C.A.D. is grateful to the Colombian Agencies: CODI-Universidad de Antioquia (Estrategia de Sostenibilidad de la Universidad de Antioquia and projects “Propiedades magneto-{\'o}pticas y {\'o}ptica no lineal en superredes de Grafeno” and “Estudio de propiedades {\'o}pticas en sistemas semiconductores de dimensiones nanosc{\'o}picas”), and Facultad de Ciencias Exactas y Naturales-Universidad de Antioquia (CAD exclusive dedication projects 2018-2019). He also acknowledges the financial support from “El Patrimonio Aut{\'o}nomo Fondo Nacional de Financiamiento para la Ciencia, la Tecnolog{\'i}a y la Innovaci{\'o}n Francisco Jos{\'e} de Caldas” (project 80740-173-2019). The raw/processed data required to reproduce these findings cannot be shared at this time due to technical or time limitations. Funding Information: The authors thank the Laboratorio de Simulaci?n y Computaci?n Cient?fica of Universidad de Medell?n for computational facilities. MEMR thanks the colleagues at the Universidad de Medell?n, for hospitality during the preparation of this work. C.A.D. is grateful to the Colombian Agencies: CODI-Universidad de Antioquia (Estrategia de Sostenibilidad de la Universidad de Antioquia and projects ?Propiedades magneto-?pticas y ?ptica no lineal en superredes de Grafeno? and ?Estudio de propiedades ?pticas en sistemas semiconductores de dimensiones nanosc?picas?), and Facultad de Ciencias Exactas y Naturales-Universidad de Antioquia (CAD exclusive dedication projects 2018-2019). He also acknowledges the financial support from ?El Patrimonio Aut?nomo Fondo Nacional de Financiamiento para la Ciencia, la Tecnolog?a y la Innovaci?n Francisco Jos? de Caldas? (project 80740-173-2019). The raw/processed data required to reproduce these findings cannot be shared at this time due to technical or time limitations. Publisher Copyright: {\textcopyright} 2019 Elsevier B.V. Copyright: Copyright 2019 Elsevier B.V., All rights reserved.",
year = "2020",
month = jan,
day = "1",
doi = "10.1016/j.commatsci.2019.109278",
language = "Ingl{\'e}s",
volume = "171",
journal = "Computational Materials Science",
issn = "0927-0256",
publisher = "Elsevier",
}