Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption

Phosphorene is an emerging 2D-like material with direct energy band. In this work we report the results of a theoretical study on the electronic structure of phosphorene multilayers. A particular emphasis is put on the investigation of the optical absorption and the functionalization of phosphorene...

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2018
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Universidad de Medellín
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Repositorio UDEM
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eng
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oai:repository.udem.edu.co:11407/4572
Acceso en línea:
http://hdl.handle.net/11407/4572
Palabra clave:
Band structure; Benzene; Electromagnetic wave absorption; Electronic structure; Energy gap; Fullerenes; Lattice constants; Light absorption; Molecules; Monolayers; Multilayers; Optical multilayers; Optical properties; Physisorption; Van der Waals forces; Ambient conditions; Dielectric functions; Exchange-correlation functionals; Interband optical absorption; Interlayer distance; Molecular coatings; Small organic molecules; Van Der Waals interactions; Density functional theory
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oai_identifier_str oai:repository.udem.edu.co:11407/4572
network_acronym_str REPOUDEM2
network_name_str Repositorio UDEM
repository_id_str
dc.title.spa.fl_str_mv Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption
title Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption
spellingShingle Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption
Band structure; Benzene; Electromagnetic wave absorption; Electronic structure; Energy gap; Fullerenes; Lattice constants; Light absorption; Molecules; Monolayers; Multilayers; Optical multilayers; Optical properties; Physisorption; Van der Waals forces; Ambient conditions; Dielectric functions; Exchange-correlation functionals; Interband optical absorption; Interlayer distance; Molecular coatings; Small organic molecules; Van Der Waals interactions; Density functional theory
title_short Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption
title_full Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption
title_fullStr Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption
title_full_unstemmed Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption
title_sort Theoretical study of phosphorene multilayers: optical properties and small organic molecule physisorption
dc.contributor.affiliation.spa.fl_str_mv 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; Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos, Mexico; Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia
dc.subject.keyword.eng.fl_str_mv Band structure; Benzene; Electromagnetic wave absorption; Electronic structure; Energy gap; Fullerenes; Lattice constants; Light absorption; Molecules; Monolayers; Multilayers; Optical multilayers; Optical properties; Physisorption; Van der Waals forces; Ambient conditions; Dielectric functions; Exchange-correlation functionals; Interband optical absorption; Interlayer distance; Molecular coatings; Small organic molecules; Van Der Waals interactions; Density functional theory
topic Band structure; Benzene; Electromagnetic wave absorption; Electronic structure; Energy gap; Fullerenes; Lattice constants; Light absorption; Molecules; Monolayers; Multilayers; Optical multilayers; Optical properties; Physisorption; Van der Waals forces; Ambient conditions; Dielectric functions; Exchange-correlation functionals; Interband optical absorption; Interlayer distance; Molecular coatings; Small organic molecules; Van Der Waals interactions; Density functional theory
description Phosphorene is an emerging 2D-like material with direct energy band. In this work we report the results of a theoretical study on the electronic structure of phosphorene multilayers. A particular emphasis is put on the investigation of the optical absorption and the functionalization of phosphorene layers with organic molecules such as benzene and fullerene. The investigation is carried out employing the density functional theory, and the effect of using different exchange-correlation functionals for the interlayer van der Waals interaction is discussed. Fundamental quantities like lattice constants, interlayer distance and energy band gap are reported in phosphorene monolayers, bilayers and trilayers. The features of the interband optical absorption are studied from the calculated imaginary part of the dielectric function. The results of the numerical simulation of the phenomenon of the small organic molecule physisorption onto phosphorene indicate that the direct band gap is preserved. In the case of the fullerene physisorption, a deformation in the phosphorene monolayer is induced, leading to a shift of the associated band structure. It is shown that such a modification depends on the particular exchange-correlation functional employed. In the case of benzene physisorption, the electronic structure of the phosphorene remains unchanged and is independent of the position of the benzene molecule. This suggests that benzene would be a good candidate for a molecular coating of phosphorene to shield it against oxidation under ambient conditions. © 2017, Springer Science+Business Media, LLC, part of Springer Nature.
publishDate 2018
dc.date.accessioned.none.fl_str_mv 2018-04-13T16:35:09Z
dc.date.available.none.fl_str_mv 2018-04-13T16:35:09Z
dc.date.created.none.fl_str_mv 2018
dc.type.eng.fl_str_mv Article
dc.type.coarversion.fl_str_mv http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.coar.fl_str_mv http://purl.org/coar/resource_type/c_6501
http://purl.org/coar/resource_type/c_2df8fbb1
dc.type.driver.none.fl_str_mv info:eu-repo/semantics/article
dc.identifier.issn.none.fl_str_mv 222461
dc.identifier.uri.none.fl_str_mv http://hdl.handle.net/11407/4572
dc.identifier.doi.none.fl_str_mv 10.1007/s10853-017-1910-z
identifier_str_mv 222461
10.1007/s10853-017-1910-z
url http://hdl.handle.net/11407/4572
dc.language.iso.none.fl_str_mv eng
language eng
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dc.relation.ispartofes.spa.fl_str_mv Journal of Materials Science
dc.relation.references.spa.fl_str_mv Geim, A.K., Grigorieva, I.V., Van der Waals heterostructures (2013) Nature, 499 (7459), pp. 419-425; Gupta, A., Sakthivel, T., Seal, S., Recent development in 2D materials beyond graphene (2015) Prog Mater Sci, 73, pp. 44-126; 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; Xu, M., Liang, T., Shi, M., Chen, H., Graphene-like two-dimensional materials (2013) Chem Rev, 113 (5), pp. 3766-3798; Viti, L., Hu, J., Coquillat, D., Knap, W., Tredicucci, A., Politano, A., Vitiello, M.S., Black phosphorus terahertz photodetectors (2015) Adv Mater, 27 (37), pp. 5567-5572; Viti, L., Hu, J., Coquillat, D., Politano, A., Consejo, C., Knap, W., Vitiello, M.S., Heterostructured hbn-bp-hbn nanodetectors at terahertz frequencies (2016) Adv Mater, 28 (34), pp. 7390-7396; Viti, L., Hu, J., Coquillat, D., Politano, A., Knap, W., Vitiello, M.S., Efficient terahertz detection in black-phosphorus nano-transistors with selective and controllable plasma-wave, bolometric and thermoelectric response (2016) Sci Rep, 6 (20), p. 474; Viti, L., Politano, A., Vitiello, M.S., Black phosphorus nanodevices at terahertz frequencies: photodetectors and future challenges (2017) APL Mater, 5 (3), p. 035602; Mitrofanov, O., Viti, L., Dardanis, E., Giordano, M.C., Ercolani, D., Politano, A., Sorba, L., Vitiello, M.S., Near-field terahertz probes with room-temperature nanodetectors for subwavelength resolution imaging (2017) Sci Rep, 7, p. 44240; Ren, X., Lian, P., Xie, D., Yang, Y., Mei, Y., Huang, X., Wang, Z., Yin, X., Properties, preparation and application of black phosphorus/phosphorene for energy storage: a review (2017) J Mater Sci, 52 (17), pp. 10364-10386; Kou, L., Chen, C., Smith, S.C., Phosphorene: fabrication, properties, and applications (2015) J Phys Chem Lett, 6 (14), pp. 2794-2805; 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; Li, L., Yu, Y., Ye, G.J., Ge, Q., Ou, X., Wu, H., Feng, D., Zhang, Y., Black phosphorus field-effect transistors (2014) Nat Nanotechnol, 9 (5), pp. 372-377; Hu, T., Hong, J., First-principles study of metal adatom adsorption on black phosphorene (2015) J Phys Chem C, 119 (15), pp. 8199-8207; Hu, W., Yang, J., Defect in phosphorene (2014) J Phys Chem C, 119 (35), pp. 20474-20480; Pereira, J.M., Katsnelson, M.I., Landau levels of single-layer and bilayer phosphorene (2015) Phys Rev B, 92 (7), p. 075437; Cai, Y., Zhang, G., Zhang, Y.W., Electronic properties of phosphorene/graphene and phosphorene/hexagonal boron nitride heterostructures (2015) J Phys Chem C, 119 (24), pp. 13929-13936; Cai, Y., Ke, Q., Zhang, G., Zhang, Y.W., Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene (2015) J Phys Chem C, 119 (6), pp. 3102-3110; Zhang, R., Li, B., Yang, J., A first-principles study on electron donor and acceptor molecules adsorbed on phosphorene (2015) J Phys Chem C, 119 (5), pp. 2871-2878; Wang, V., Kawazoe, Y., Geng, W.T., Native point defects in few-layer phosphorene (2015) Phys Rev B, 91 (4), p. 045433; Ziletti, A., Carvalho, A., Trevisanutto, P.E., Campbell, D.K., Coker, D.F., Castro Neto, A.H., Phosphorene oxides: bandgap engineering of phosphorene by oxidation (2015) Phys Rev B, 91 (8), p. 085407; Sa, B., Li, Y.L., Qi, J., Ahuja, R., Sun, Z., Strain engineering for phosphorene: the potential application as a photocatalyst (2014) J Phys Chem C, 118 (46), pp. 26560-26568; Ramasubramaniam, A., Muniz, A.R., Ab initio studies of thermodynamic and electronic properties of phosphorene nanoribbons (2014) Phys Rev B, 90 (8), p. 085424; Li, W., Zhang, G., Zhang, Y.W., Electronic properties of edge-hydrogenated phosphorene nanoribbons: a first-principles study (2014) J Phys Chem C, 118 (38), pp. 22368-22372; Padilha, J.E., Fazzio, A., da Silva, A.J.R., van der Waals heterostructure of phosphorene and graphene: tuning the Schottky barrier and doping by electrostatic gating (2015) Phys Rev Lett, 114 (6), p. 066803; Kulish, V.V., Malyi, O.I., Persson, C., Wu, P., Adsorption of metal adatoms on single-layer phosphorene (2015) Phys Chem Chem Phys, 17 (2), pp. 992-1000; Li, P., Appelbaum, I., Electrons and holes in phosphorene (2014) Phys Rev B, 90 (11), p. 115439; Wang, G., Pandey, R., Karna, S.P., Phosphorene oxide: stability and electronic properties of a novel two-dimensional material (2015) Nanoscale, 7 (2), pp. 524-531; Liang, L., Wang, J., Lin, W., Sumpter, B.G., Meunier, V., Pan, M., Electronic bandgap and edge reconstruction in phosphorene materials (2014) Nano Lett, 14 (11), pp. 6400-6406; Ziletti, A., Carvalho, A., Campbell, D.K., Coker, D.F., Castro Neto, A.H., Oxygen defects in phosphorene (2015) Phys Rev Lett, 114 (4), p. 046801; Liu, Q., Zhang, X., Abdalla, L.B., Fazzio, A., Zunger, A., Switching a normal insulator into a topological insulator via electric field with application to phosphorene (2015) Nano Lett, 15 (2), pp. 1222-1228; Guo, H., Lu, N., Dai, J., Wu, X., Zeng, X.C., Phosphorene nanoribbons, phosphorus nanotubes, and van der Waals multilayers (2014) J Phys Chem C, 118 (25), pp. 14051-14059; Das, S., Zhang, W., Demarteau, M., Hoffmann, A., Dubey, M., Roelofs, A., Tunable transport gap in phosphorene (2014) Nano Lett, 14 (10), pp. 5733-5739; Dai, J., Zeng, X.C., Bilayer phosphorene: effect of stacking order on bandgap and its potential applications in thin-film solar cells (2014) J Phys Chem Lett, 5 (7), pp. 1289-1293; Nicotra, G., Mio, A.M., Cupolillo, A., Hu, J., Wei, J., Mao, Z., Deretzis, I., Spinella, C., Stem and eels investigation on black phosphorus at atomic resolution (2015) Microsc Microanal, 21, p. 427; Nicotra, G., Politano, A., Mio, A., Deretzis, I., Hu, J., Mao, Z., Wei, J., Spinella, C., Absorption edges of black phosphorus: a comparative analysis (2016) Physica Status Solidi B, 253 (12), pp. 2509-2514; Gillgren, N., Wickramaratne, D., Shi, Y., Espiritu, T., Yang, J., Hu, J., Wei, J., Watanabe, K., Gate tunable quantum oscillations in air-stable and high mobility few-layer phosphorene heterostructures (2014) 2D Mater, 2 (1), p. 011001; Kim, J.S., Liu, Y., Zhu, W., Kim, S., Wu, D., Tao, L., Dodabalapur, A., Akinwande, D., Toward air-stable multilayer phosphorene thin-films and transistors (2015) Sci Rep, 5, p. 8989; Pei, J., Gai, X., Yang, J., Wang, X., Yu, Z., Choi, D.Y., Luther-Davies, B., Lu, Y., Producing air-stable monolayers of phosphorene and their defect engineering (2016) Nat Commun, 7 (10), p. 450; Politano, A., Vitiello, M., Viti, L., Boukhvalov, D., Chiarello, G., The role of surface chemical reactivity in the stability of electronic nanodevices based on two-dimensional materials beyond graphene and topological insulators (2017) FlatChem, 1, pp. 60-64; Yang, T., Dong, B., Wang, J., Zhang, Z., Guan, J., Kuntz, K., Warren, S.C., Tománek, D., Interpreting core-level spectra of oxidizing phosphorene: theory and experiment (2015) Phys Rev B, 92 (12), pp. 1-6; Castellanos-Gomez, A., Vicarelli, L., Prada, E., Island, J.O., Narasimha-Acharya, K., Blanter, S.I., Groenendijk, D.J., Alvarez, J., Isolation and characterization of few-layer black phosphorus (2014) 2D Mater, 1 (2), p. 025001; Huang, Y., Qiao, J., He, K., Bliznakov, S., Sutter, E., Chen, X., Luo, D., Decker, J., Interaction of black phosphorus with oxygen and water (2016) Chem Mater, 28 (22), pp. 8330-8339; Politano, A., Vitiello, M.S., Viti, L., Hu, J., Mao, Z., Wei, J., Chiarello, G., Boukhvalov, D.W., Unusually strong lateral interaction in the co overlayer in phosphorene-based systems (2016) Nano Res, 9 (9), pp. 2598-2605; Miao, J., Cai, L., Zhang, S., Nah, J., Yeom, J., Wang, C., Air-stable humidity sensor using few-layer black phosphorus (2017) ACS Appl Mater Interfaces, 9 (11), pp. 10019-10026; Shim, J., Oh, S., Kang, D.H., Jo, S.H., Ali, M.H., Choi, W.Y., Heo, K., Kim, M., Phosphorene/rhenium disulfide heterojunction-based negative differential resistance device for multi-valued logic (2016) Nat Commun, 7 (13), p. 413; Mukhopadhyay, T.K., Datta, A., Ordering and dynamics for the formation of two-dimensional molecular crystals on black phosphorene (2017) J Phys Chem C, 121 (18), pp. 10210-10223; Dion, M., Rydberg, H., Schroder, E., Langreth, D.C., Lundqvist, B.I., Van der Waals density functional for general geometries (2004) Phys Rev Lett, 92 (24), p. 246401; Klimeš, J., Bowler, D.R., Michaelides, A., Chemical accuracy for the van der waals density functional (2009) J Phys Condens Matter, 22 (2), p. 022201; 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), pp. 2745-2779; Perdew, J.P., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple (1996) Phys Rev Lett, 77 (18), pp. 3865-3868; 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; Tran, V., Soklaski, R., Liang, Y., Yang, L., Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus (2014) Phys Rev B, 89 (23), p. 235319; Ferreira, F., Ribeiro, R., Improvements in the g w and bethe-salpeter-equation calculations on phosphorene (2017) Phys Rev B, 96 (11), p. 115431
dc.rights.coar.fl_str_mv http://purl.org/coar/access_right/c_16ec
rights_invalid_str_mv http://purl.org/coar/access_right/c_16ec
dc.publisher.spa.fl_str_mv Springer New York LLC
dc.publisher.faculty.spa.fl_str_mv Facultad de Ciencias Básicas
dc.source.spa.fl_str_mv Scopus
institution Universidad de Medellín
repository.name.fl_str_mv Repositorio Institucional Universidad de Medellin
repository.mail.fl_str_mv repositorio@udem.edu.co
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spelling 2018-04-13T16:35:09Z2018-04-13T16:35:09Z2018222461http://hdl.handle.net/11407/457210.1007/s10853-017-1910-zPhosphorene is an emerging 2D-like material with direct energy band. In this work we report the results of a theoretical study on the electronic structure of phosphorene multilayers. A particular emphasis is put on the investigation of the optical absorption and the functionalization of phosphorene layers with organic molecules such as benzene and fullerene. The investigation is carried out employing the density functional theory, and the effect of using different exchange-correlation functionals for the interlayer van der Waals interaction is discussed. Fundamental quantities like lattice constants, interlayer distance and energy band gap are reported in phosphorene monolayers, bilayers and trilayers. The features of the interband optical absorption are studied from the calculated imaginary part of the dielectric function. The results of the numerical simulation of the phenomenon of the small organic molecule physisorption onto phosphorene indicate that the direct band gap is preserved. In the case of the fullerene physisorption, a deformation in the phosphorene monolayer is induced, leading to a shift of the associated band structure. It is shown that such a modification depends on the particular exchange-correlation functional employed. In the case of benzene physisorption, the electronic structure of the phosphorene remains unchanged and is independent of the position of the benzene molecule. This suggests that benzene would be a good candidate for a molecular coating of phosphorene to shield it against oxidation under ambient conditions. © 2017, Springer Science+Business Media, LLC, part of Springer Nature.engSpringer New York LLCFacultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85038088491&doi=10.1007%2fs10853-017-1910-z&partnerID=40&md5=02736fee6dd9865756ead21c2be75c19Journal of Materials ScienceGeim, A.K., Grigorieva, I.V., Van der Waals heterostructures (2013) Nature, 499 (7459), pp. 419-425; Gupta, A., Sakthivel, T., Seal, S., Recent development in 2D materials beyond graphene (2015) Prog Mater Sci, 73, pp. 44-126; 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; Xu, M., Liang, T., Shi, M., Chen, H., Graphene-like two-dimensional materials (2013) Chem Rev, 113 (5), pp. 3766-3798; Viti, L., Hu, J., Coquillat, D., Knap, W., Tredicucci, A., Politano, A., Vitiello, M.S., Black phosphorus terahertz photodetectors (2015) Adv Mater, 27 (37), pp. 5567-5572; Viti, L., Hu, J., Coquillat, D., Politano, A., Consejo, C., Knap, W., Vitiello, M.S., Heterostructured hbn-bp-hbn nanodetectors at terahertz frequencies (2016) Adv Mater, 28 (34), pp. 7390-7396; Viti, L., Hu, J., Coquillat, D., Politano, A., Knap, W., Vitiello, M.S., Efficient terahertz detection in black-phosphorus nano-transistors with selective and controllable plasma-wave, bolometric and thermoelectric response (2016) Sci Rep, 6 (20), p. 474; Viti, L., Politano, A., Vitiello, M.S., Black phosphorus nanodevices at terahertz frequencies: photodetectors and future challenges (2017) APL Mater, 5 (3), p. 035602; Mitrofanov, O., Viti, L., Dardanis, E., Giordano, M.C., Ercolani, D., Politano, A., Sorba, L., Vitiello, M.S., Near-field terahertz probes with room-temperature nanodetectors for subwavelength resolution imaging (2017) Sci Rep, 7, p. 44240; Ren, X., Lian, P., Xie, D., Yang, Y., Mei, Y., Huang, X., Wang, Z., Yin, X., Properties, preparation and application of black phosphorus/phosphorene for energy storage: a review (2017) J Mater Sci, 52 (17), pp. 10364-10386; Kou, L., Chen, C., Smith, S.C., Phosphorene: fabrication, properties, and applications (2015) J Phys Chem Lett, 6 (14), pp. 2794-2805; 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; Li, L., Yu, Y., Ye, G.J., Ge, Q., Ou, X., Wu, H., Feng, D., Zhang, Y., Black phosphorus field-effect transistors (2014) Nat Nanotechnol, 9 (5), pp. 372-377; Hu, T., Hong, J., First-principles study of metal adatom adsorption on black phosphorene (2015) J Phys Chem C, 119 (15), pp. 8199-8207; Hu, W., Yang, J., Defect in phosphorene (2014) J Phys Chem C, 119 (35), pp. 20474-20480; Pereira, J.M., Katsnelson, M.I., Landau levels of single-layer and bilayer phosphorene (2015) Phys Rev B, 92 (7), p. 075437; Cai, Y., Zhang, G., Zhang, Y.W., Electronic properties of phosphorene/graphene and phosphorene/hexagonal boron nitride heterostructures (2015) J Phys Chem C, 119 (24), pp. 13929-13936; Cai, Y., Ke, Q., Zhang, G., Zhang, Y.W., Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene (2015) J Phys Chem C, 119 (6), pp. 3102-3110; Zhang, R., Li, B., Yang, J., A first-principles study on electron donor and acceptor molecules adsorbed on phosphorene (2015) J Phys Chem C, 119 (5), pp. 2871-2878; Wang, V., Kawazoe, Y., Geng, W.T., Native point defects in few-layer phosphorene (2015) Phys Rev B, 91 (4), p. 045433; Ziletti, A., Carvalho, A., Trevisanutto, P.E., Campbell, D.K., Coker, D.F., Castro Neto, A.H., Phosphorene oxides: bandgap engineering of phosphorene by oxidation (2015) Phys Rev B, 91 (8), p. 085407; Sa, B., Li, Y.L., Qi, J., Ahuja, R., Sun, Z., Strain engineering for phosphorene: the potential application as a photocatalyst (2014) J Phys Chem C, 118 (46), pp. 26560-26568; Ramasubramaniam, A., Muniz, A.R., Ab initio studies of thermodynamic and electronic properties of phosphorene nanoribbons (2014) Phys Rev B, 90 (8), p. 085424; Li, W., Zhang, G., Zhang, Y.W., Electronic properties of edge-hydrogenated phosphorene nanoribbons: a first-principles study (2014) J Phys Chem C, 118 (38), pp. 22368-22372; Padilha, J.E., Fazzio, A., da Silva, A.J.R., van der Waals heterostructure of phosphorene and graphene: tuning the Schottky barrier and doping by electrostatic gating (2015) Phys Rev Lett, 114 (6), p. 066803; Kulish, V.V., Malyi, O.I., Persson, C., Wu, P., Adsorption of metal adatoms on single-layer phosphorene (2015) Phys Chem Chem Phys, 17 (2), pp. 992-1000; Li, P., Appelbaum, I., Electrons and holes in phosphorene (2014) Phys Rev B, 90 (11), p. 115439; Wang, G., Pandey, R., Karna, S.P., Phosphorene oxide: stability and electronic properties of a novel two-dimensional material (2015) Nanoscale, 7 (2), pp. 524-531; Liang, L., Wang, J., Lin, W., Sumpter, B.G., Meunier, V., Pan, M., Electronic bandgap and edge reconstruction in phosphorene materials (2014) Nano Lett, 14 (11), pp. 6400-6406; Ziletti, A., Carvalho, A., Campbell, D.K., Coker, D.F., Castro Neto, A.H., Oxygen defects in phosphorene (2015) Phys Rev Lett, 114 (4), p. 046801; Liu, Q., Zhang, X., Abdalla, L.B., Fazzio, A., Zunger, A., Switching a normal insulator into a topological insulator via electric field with application to phosphorene (2015) Nano Lett, 15 (2), pp. 1222-1228; Guo, H., Lu, N., Dai, J., Wu, X., Zeng, X.C., Phosphorene nanoribbons, phosphorus nanotubes, and van der Waals multilayers (2014) J Phys Chem C, 118 (25), pp. 14051-14059; Das, S., Zhang, W., Demarteau, M., Hoffmann, A., Dubey, M., Roelofs, A., Tunable transport gap in phosphorene (2014) Nano Lett, 14 (10), pp. 5733-5739; Dai, J., Zeng, X.C., Bilayer phosphorene: effect of stacking order on bandgap and its potential applications in thin-film solar cells (2014) J Phys Chem Lett, 5 (7), pp. 1289-1293; Nicotra, G., Mio, A.M., Cupolillo, A., Hu, J., Wei, J., Mao, Z., Deretzis, I., Spinella, C., Stem and eels investigation on black phosphorus at atomic resolution (2015) Microsc Microanal, 21, p. 427; Nicotra, G., Politano, A., Mio, A., Deretzis, I., Hu, J., Mao, Z., Wei, J., Spinella, C., Absorption edges of black phosphorus: a comparative analysis (2016) Physica Status Solidi B, 253 (12), pp. 2509-2514; Gillgren, N., Wickramaratne, D., Shi, Y., Espiritu, T., Yang, J., Hu, J., Wei, J., Watanabe, K., Gate tunable quantum oscillations in air-stable and high mobility few-layer phosphorene heterostructures (2014) 2D Mater, 2 (1), p. 011001; Kim, J.S., Liu, Y., Zhu, W., Kim, S., Wu, D., Tao, L., Dodabalapur, A., Akinwande, D., Toward air-stable multilayer phosphorene thin-films and transistors (2015) Sci Rep, 5, p. 8989; Pei, J., Gai, X., Yang, J., Wang, X., Yu, Z., Choi, D.Y., Luther-Davies, B., Lu, Y., Producing air-stable monolayers of phosphorene and their defect engineering (2016) Nat Commun, 7 (10), p. 450; Politano, A., Vitiello, M., Viti, L., Boukhvalov, D., Chiarello, G., The role of surface chemical reactivity in the stability of electronic nanodevices based on two-dimensional materials beyond graphene and topological insulators (2017) FlatChem, 1, pp. 60-64; Yang, T., Dong, B., Wang, J., Zhang, Z., Guan, J., Kuntz, K., Warren, S.C., Tománek, D., Interpreting core-level spectra of oxidizing phosphorene: theory and experiment (2015) Phys Rev B, 92 (12), pp. 1-6; Castellanos-Gomez, A., Vicarelli, L., Prada, E., Island, J.O., Narasimha-Acharya, K., Blanter, S.I., Groenendijk, D.J., Alvarez, J., Isolation and characterization of few-layer black phosphorus (2014) 2D Mater, 1 (2), p. 025001; Huang, Y., Qiao, J., He, K., Bliznakov, S., Sutter, E., Chen, X., Luo, D., Decker, J., Interaction of black phosphorus with oxygen and water (2016) Chem Mater, 28 (22), pp. 8330-8339; Politano, A., Vitiello, M.S., Viti, L., Hu, J., Mao, Z., Wei, J., Chiarello, G., Boukhvalov, D.W., Unusually strong lateral interaction in the co overlayer in phosphorene-based systems (2016) Nano Res, 9 (9), pp. 2598-2605; Miao, J., Cai, L., Zhang, S., Nah, J., Yeom, J., Wang, C., Air-stable humidity sensor using few-layer black phosphorus (2017) ACS Appl Mater Interfaces, 9 (11), pp. 10019-10026; Shim, J., Oh, S., Kang, D.H., Jo, S.H., Ali, M.H., Choi, W.Y., Heo, K., Kim, M., Phosphorene/rhenium disulfide heterojunction-based negative differential resistance device for multi-valued logic (2016) Nat Commun, 7 (13), p. 413; Mukhopadhyay, T.K., Datta, A., Ordering and dynamics for the formation of two-dimensional molecular crystals on black phosphorene (2017) J Phys Chem C, 121 (18), pp. 10210-10223; Dion, M., Rydberg, H., Schroder, E., Langreth, D.C., Lundqvist, B.I., Van der Waals density functional for general geometries (2004) Phys Rev Lett, 92 (24), p. 246401; Klimeš, J., Bowler, D.R., Michaelides, A., Chemical accuracy for the van der waals density functional (2009) J Phys Condens Matter, 22 (2), p. 022201; 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), pp. 2745-2779; Perdew, J.P., Burke, K., Ernzerhof, M., Generalized gradient approximation made simple (1996) Phys Rev Lett, 77 (18), pp. 3865-3868; 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; Tran, V., Soklaski, R., Liang, Y., Yang, L., Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus (2014) Phys Rev B, 89 (23), p. 235319; Ferreira, F., Ribeiro, R., Improvements in the g w and bethe-salpeter-equation calculations on phosphorene (2017) Phys Rev B, 96 (11), p. 115431ScopusTheoretical study of phosphorene multilayers: optical properties and small organic molecule physisorptionArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Grupo de Materia Condensada-UdeA, Instituto de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia; Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos, Mexico; Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, ColombiaOspina D.A., Duque C.A., Mora-Ramos M.E., Correa J.D.Ospina, D.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; 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, Mexico; Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, ColombiaBand structure; Benzene; Electromagnetic wave absorption; Electronic structure; Energy gap; Fullerenes; Lattice constants; Light absorption; Molecules; Monolayers; Multilayers; Optical multilayers; Optical properties; Physisorption; Van der Waals forces; Ambient conditions; Dielectric functions; Exchange-correlation functionals; Interband optical absorption; Interlayer distance; Molecular coatings; Small organic molecules; Van Der Waals interactions; Density functional theoryPhosphorene is an emerging 2D-like material with direct energy band. In this work we report the results of a theoretical study on the electronic structure of phosphorene multilayers. A particular emphasis is put on the investigation of the optical absorption and the functionalization of phosphorene layers with organic molecules such as benzene and fullerene. The investigation is carried out employing the density functional theory, and the effect of using different exchange-correlation functionals for the interlayer van der Waals interaction is discussed. Fundamental quantities like lattice constants, interlayer distance and energy band gap are reported in phosphorene monolayers, bilayers and trilayers. The features of the interband optical absorption are studied from the calculated imaginary part of the dielectric function. The results of the numerical simulation of the phenomenon of the small organic molecule physisorption onto phosphorene indicate that the direct band gap is preserved. In the case of the fullerene physisorption, a deformation in the phosphorene monolayer is induced, leading to a shift of the associated band structure. It is shown that such a modification depends on the particular exchange-correlation functional employed. In the case of benzene physisorption, the electronic structure of the phosphorene remains unchanged and is independent of the position of the benzene molecule. This suggests that benzene would be a good candidate for a molecular coating of phosphorene to shield it against oxidation under ambient conditions. © 2017, Springer Science+Business Media, LLC, part of Springer Nature.http://purl.org/coar/access_right/c_16ec11407/4572oai:repository.udem.edu.co:11407/45722020-05-27 16:33:54.709Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co

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