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Optoelectronic properties of phosphorene quantum dots functionalized with free base porphyrins
dc.creator | Samia A. | |
dc.creator | Feddi E. | |
dc.creator | Duque C.A. | |
dc.creator | Mora-Ramos M.E. | |
dc.creator | Akimov V. | |
dc.creator | Correa J.D. | |
dc.date | 2020 | |
dc.date.accessioned | 2020-04-29T14:53:50Z | |
dc.date.available | 2020-04-29T14:53:50Z | |
dc.identifier.issn | 9270256 | |
dc.identifier.uri | http://hdl.handle.net/11407/5741 | |
dc.description | 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. © 2019 Elsevier B.V. | |
dc.language.iso | eng | |
dc.publisher | Elsevier B.V. | |
dc.relation.isversionof | https://www2.scopus.com/inward/record.uri?eid=2-s2.0-85072517436&doi=10.1016%2fj.commatsci.2019.109278&partnerID=40&md5=561d3c05a7b72502274e99fc86ba1484 | |
dc.source | Computational Materials Science | |
dc.subject | DFT | |
dc.subject | Optical | |
dc.subject | Phosphorene | |
dc.subject | Quantum-dots | |
dc.subject | Binding energy | |
dc.subject | Density functional theory | |
dc.subject | Electronic structure | |
dc.subject | Molecules | |
dc.subject | Nanocrystals | |
dc.subject | Optical properties | |
dc.subject | Porphyrins | |
dc.subject | Van der Waals forces | |
dc.subject | Dielectric functions | |
dc.subject | Electronic and optical properties | |
dc.subject | Free base porphyrins | |
dc.subject | Optical | |
dc.subject | Optoelectronic properties | |
dc.subject | Phosphorene | |
dc.subject | Real and imaginary | |
dc.subject | Relative orientation | |
dc.subject | Semiconductor quantum dots | |
dc.title | Optoelectronic properties of phosphorene quantum dots functionalized with free base porphyrins | |
dc.type | Article | eng |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.publisher.program | Facultad de Ciencias Básicas | |
dc.identifier.doi | 10.1016/j.commatsci.2019.109278 | |
dc.relation.citationvolume | 171 | |
dc.publisher.faculty | Facultad de Ciencias Básicas | |
dc.affiliation | Samia, A., Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University in Rabat, Rabat, Morocco; Feddi, E., Group of Optoelectronic of Semiconductors and Nanomaterials, ENSET, Mohammed V University in Rabat, Rabat, Morocco; Duque, C.A., Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia; Mora-Ramos, M.E., Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos CP 62209, Mexico; Akimov, V., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia | |
dc.relation.references | Geim, A.K., Grigorieva, I.V., Van der Waals heterostructures (2013) Nature, 499 (7459), pp. 419-425. , http://www.nature.com/doifinder/10.1038/nature12385, URL: | |
dc.relation.references | Xu, M., Liang, T., Shi, M., Chen, H., Graphene-like two-dimensional materials (2013) Chem. Rev., 113 (5), pp. 3766-3798. , http://pubs.acs.org/doi/abs/10.1021/cr300263a, URL: | |
dc.relation.references | Gupta, A., Sakthivel, T., Seal, S., Recent development in 2D materials beyond graphene (2015) Prog. Mater Sci., 73, pp. 44-126 | |
dc.relation.references | Butler, S.Z., Hollen, S.M., Cao, L., Cui, Y., Gupta, J.A., Gutiérrez, H.R., Heinz, T.F., Goldberger, J.E., Progress, challenges, and opportunities in two-dimensional materials beyond graphene (2013) ACS Nano, 7 (4), pp. 2898-2926. , http://pubs.acs.org/doi/abs/10.1021/nn400280c, URL: | |
dc.relation.references | Liu, H., Neal, A.T., Zhu, Z., Luo, Z., Xu, X., Tománek, D., Ye, P.D., Phosphorene: an unexplored 2D semiconductor with a high hole mobility (2014) ACS Nano, 8 (4), pp. 4033-4041. , http://pubs.acs.org/doi/abs/10.1021/nn501226z, URL: | |
dc.relation.references | Boehm, H.P., Clauss, A., Fischer, G.O., Hofmann, U., Dünnste kohlenstoff-folien (thin carbon leaves) (1961) Zeitschrift für Naturforschung B, 17, pp. 150-152 | |
dc.relation.references | Novoselov, K.S., Geim, A.K., Morozov, S.V., Jiang, D., Zhang, Y., Dubonos, S.V., Grigorieva, I.V., Firsov, A.A., Electric field effect in atomically thin carbon films (2004) Science, 306 (5696), pp. 666-669 | |
dc.relation.references | Kou, L., Chen, C., Smith, S.C., Phosphorene: fabrication, properties, and applications (2015) J. Phys. Chem. Lett., 6 (14), pp. 2794-2805. , http://pubs.acs.org/doi/abs/10.1021/acs.jpclett.5b01094, URL: | |
dc.relation.references | Carvalho, A., Wang, M., Zhu, X., Rodin, A.S., Su, H., Castro Neto, A.H., Phosphorene: from theory to applications (2016) Nat. Rev. Mater., 1, p. 16061. , review Article | |
dc.relation.references | Zhang, J.L., Zhao, S., Han, C., Wang, Z., Zhong, S., Sun, S., Guo, R., Yuan, K.D., Epitaxial growth of single layer blue phosphorus: a new phase of two-dimensional phosphorus (2016) Nano Lett., 16 (8), pp. 4903-4908 | |
dc.relation.references | Xu, Y., Wang, X., Zhang, W.L., Lv, F., Guo, S., Recent progress in two-dimensional inorganic quantum dots (2018) Chem. Soc. Rev., 47 (2), pp. 586-625 | |
dc.relation.references | Vishnoi, P., Mazumder, M., Barua, M., Pati, S.K., Rao, C.N., Phosphorene quantum dots (2018) Chem. Phys. Lett., 699, pp. 223-228 | |
dc.relation.references | Abdelsalam, H., Saroka, V.A., Lukyanchuk, I., Portnoi, M.E., Multilayer phosphorene quantum dots in an electric field: energy levels and optical absorption (2018) J. Appl. Phys., 124 (12) | |
dc.relation.references | Abdelsalam, H., Saroka, V.A., Younis, W.O., Phosphorene quantum dot electronic properties and gas sensing (2019) Phys. E: Low-Dimension. Syst. Nanostruct., 107 (November 2018), pp. 105-109 | |
dc.relation.references | Tian, X., Duan, J., Wei, J., Feng, N., Wang, X., Gong, Z., Du, Y., Yakobson, B.I., Modulating blue phosphorene by synergetic codoping: indirect to direct gap transition and strong bandgap bowing (2019) Adv. Funct. Mater., 89 (3), p. 1808721 | |
dc.relation.references | Jiang, Z.T., Liang, F.X., Lv, Z.T., Ren, Y.H., Han, Q.Z., Symmetry effect on the mechanism of the optical absorption of phosphorene quantum dots (2019) Phys. E: Low-Dimension. Syst. Nanostruct., 107 (November 2018), pp. 137-141 | |
dc.relation.references | Zhou, S., Liu, N., Zhao, J., Phosphorus quantum dots as visible-light photocatalyst for water splitting (2017) Comput. Mater. Sci., 130, pp. 56-63 | |
dc.relation.references | Safari, F., Moradinasab, M., Fathipour, M., Kosina, H., Adsorption of the NH3, NO, NO2, CO2, and CO gas molecules on blue phosphorene: a first-principles study (2019) Appl. Surf. Sci., 464 (September 2018), pp. 153-161 | |
dc.relation.references | Checcoli, P., Conte, G., Salvatori, S., Paolesse, R., Bolognesi, A., Berliocchi, M., Brunetti, F., Lugli, P., Tetra-phenyl porphyrin based thin film transistors (2003) Synth. Met., 138 (1-2), pp. 261-266 | |
dc.relation.references | Babonas, G., Snitka, V., Rodait?, R., imkien?, I., R?za, A., Treideris, M., Spectroscopic ellipsometry of porphyrin adsorbed in porous silicon (2005) Acta Phys. Polonica A, 107, pp. 319-323 | |
dc.relation.references | Jarvis, S.P., Taylor, S., Baran, J.D., Thompson, D., Saywell, A., Mangham, B., Champness, N.R., Moriarty, P., Physisorption controls the conformation and density of states of an adsorbed porphyrin (2015) J. Phys. Chem. C, 119 (50), pp. 27982-27994 | |
dc.relation.references | Niskanen, M., Kuisma, M., Cramariuc, O., Golovanov, V., Hukka, T.I., Tkachenko, N., Rantala, T.P., Porphyrin adsorbed on the (101¯0) surface of the wurtzite structure of ZNO conformation induced effects on the electron transfer characteristics (2013) PCCP, 15, pp. 17408-17418 | |
dc.relation.references | Paredes-Gil, K., Mendizabal, F., Páez-Hernández, D., Arratia-Pérez, R., Electronic structure and optical properties calculation of Zn-porphyrin with N-annulated perylene adsorbed on TiO2 model for dye-sensitized solar cell applications: a DFT/TD-DFT study (2017) Comput. Mater. Sci., 126, pp. 514-527 | |
dc.relation.references | Schneider, J., Berger, T., Diwald, O., Reactive porphyrin adsorption on TiO2 anatase particles: Solvent assistance and the effect of water addition (2018) ACS Appl. Mater. Interfaces, 10 (19), pp. 16836-16842 | |
dc.relation.references | Mandal, B., Sarkar, S., Sarkar, P., Theoretical studies on understanding the feasibility of porphyrin-sensitized graphene quantum dot solar cell (2015) J. Phys. Chem. C, 119 (6), pp. 3400-3407 | |
dc.relation.references | Rajbanshi, B., Sarkar, P., Optimizing the photovoltaic properties of CdTe quantum dot-porphyrin nanocomposites: a theoretical study (2016) J. Phys. Chem. C, 120 (32), pp. 17878-17886 | |
dc.relation.references | Kar, M., Sarkar, R., Pal, S., Sarkar, P., Pathways for improving the photovoltaic efficiency of porphyrin and phosphorene antidot lattice nanocomposites: an insight from a theoretical study (2019) J. Phys. Chem. C, 123 (9), pp. 5303-5311 | |
dc.relation.references | Gao, F., Yang, C.L., Wang, M.S., Ma, X.G., Computational studies on the absorption enhancement of nanocomposites of tetraphenylporphyrin and graphene quantum dot as sensitizers in solar cell (2018) J. Mater. Sci., 53 (7), pp. 5140-5150 | |
dc.relation.references | Rajbanshi, B., Kar, M., Sarkar, P., Sarkar, P., Phosphorene quantum dot-fullerene nanocomposites for solar energy conversion: an unexplored inorganic-organic nanohybrid with novel photovoltaic properties (2017) Chem. Phys. Lett., 685, pp. 16-22 | |
dc.relation.references | Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., The siesta method for ab initio order-n materials simulation (2002) J. Phys.: Condens. Matter, 14 (11), p. 2745 | |
dc.relation.references | Klime , J., Bowler, D.R., Michaelides, A., Chemical accuracy for the van der waals density functional (2009) J. Phys.: Condens. Matter, 22 (2) | |
dc.relation.references | Berland, K., Hyldgaard, P., Exchange functional that tests the robustness of the plasmon description of the van der waals density functional (2014) Phys. Rev. B, 89 (3) | |
dc.relation.references | Hoat, D., Silva, J., Blas, A., Rámirez, J., Effect of pressure on structural, electronic and optical properties of SrF2: a first principles study (2018) Rev. Mex. Fis., 64 (1), pp. 94-100 | |
dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.type.driver | info:eu-repo/semantics/article |
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