Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión

ilustraciones, graficas

Autores:: Ospina Domínguez, Nestar Santiago

Tipo de recurso:

Fecha de publicación:: 2022

Institución:: Universidad Nacional de Colombia

Repositorio:: Universidad Nacional de Colombia

Idioma:: spa

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dc.title.spa.fl_str_mv	Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión
dc.title.translated.zho.fl_str_mv	磷烯的电子能隙随层数、外电场和压力的变化
dc.title.translated.fra.fl_str_mv	Variation de la bande interdite d'énergie électronique du phosphorène avec le nombre de couches, le champ électrique externe et la pression
dc.title.translated.eng.fl_str_mv	Variation of the electronic breach of phosphorene with layer number, external electric field and pressure
title	Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión
spellingShingle	Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión 500 - Ciencias naturales y matemáticas 530 - Física FOSFORO Phosphorus NO METALES Fosforeno Capas Campo Eléctrico Presión Fósforo negro Multi-capas Brecha electrónica Phosphorene Black-phosphorus Multilayers Electronic gap Electric field
title_short	Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión
title_full	Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión
title_fullStr	Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión
title_full_unstemmed	Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión
title_sort	Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión
dc.creator.fl_str_mv	Ospina Domínguez, Nestar Santiago
dc.contributor.advisor.none.fl_str_mv	Rey González, Rafael Ramón
dc.contributor.author.none.fl_str_mv	Ospina Domínguez, Nestar Santiago
dc.contributor.datamanager.none.fl_str_mv	Del Valle, Carlos Andrés
dc.contributor.researchgroup.spa.fl_str_mv	Grupo de Óptica e Información Cuántica Grupo de Materiales Nanoestructurados y sus Aplicaciones
dc.subject.ddc.spa.fl_str_mv	500 - Ciencias naturales y matemáticas 530 - Física
topic	500 - Ciencias naturales y matemáticas 530 - Física FOSFORO Phosphorus NO METALES Fosforeno Capas Campo Eléctrico Presión Fósforo negro Multi-capas Brecha electrónica Phosphorene Black-phosphorus Multilayers Electronic gap Electric field
dc.subject.lemb.none.fl_str_mv	FOSFORO Phosphorus NO METALES
dc.subject.proposal.spa.fl_str_mv	Fosforeno Capas Campo Eléctrico Presión Fósforo negro Multi-capas Brecha electrónica
dc.subject.proposal.eng.fl_str_mv	Phosphorene Black-phosphorus Multilayers Electronic gap Electric field
description	ilustraciones, graficas
publishDate	2022
dc.date.issued.none.fl_str_mv	2022-12-12
dc.date.accessioned.none.fl_str_mv	2023-01-11T20:31:29Z
dc.date.available.none.fl_str_mv	2023-01-11T20:31:29Z
dc.type.spa.fl_str_mv	Trabajo de grado - Maestría
dc.type.driver.spa.fl_str_mv	info:eu-repo/semantics/masterThesis
dc.type.version.spa.fl_str_mv	info:eu-repo/semantics/acceptedVersion
dc.type.content.spa.fl_str_mv	Text
dc.type.redcol.spa.fl_str_mv	http://purl.org/redcol/resource_type/TM
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dc.identifier.uri.none.fl_str_mv	https://repositorio.unal.edu.co/handle/unal/82881
dc.identifier.instname.spa.fl_str_mv	Universidad Nacional de Colombia
dc.identifier.reponame.spa.fl_str_mv	Repositorio Institucional Universidad Nacional de Colombia
dc.identifier.repourl.spa.fl_str_mv	https://repositorio.unal.edu.co/
url	https://repositorio.unal.edu.co/handle/unal/82881 https://repositorio.unal.edu.co/
identifier_str_mv	Universidad Nacional de Colombia Repositorio Institucional Universidad Nacional de Colombia
dc.language.iso.spa.fl_str_mv	spa
language	spa
dc.relation.references.spa.fl_str_mv	H. Liu, A. T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tomanek, and P. D. Ye. Phosphorene: An unexplored 2d semiconductor with a high hole mobility. ACS Nano, Vol 8:pgs. 4033–4041, 2014. doi: 10.1021/nn501226z. K. S.Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, M. I. Katsnelson, I. V. Grigorieva, S. V. Dubonos, and A. A. Firsov. Two dimentional gas of massless dirac fermions in graphene. Nature, 438, 2005. doi: 10.1038/nature04233. B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis. Single-layer mos2 transistors. Nature Nanotechnology, 6, 2011. doi: 10.1038/nnano.2010.279. [ Angela Marcela Rojas Cuervo. Propiedades estructurales y electrónicas de monocapas hexagonales de Si, Ge, GaN, y GaAs. Un estudio ab initio. Master’s thesis, Universidad Nacional de Colombia, 2012. URLhttp://www.bdigital.unal.edu.co/8943/ 1/835221.2012.pdf. A. M. Rojas-Cuervo, K. M. Fonseca-Romero, and R. R. Rey-González. Anisotropic Dirac cones in monatomic hexagonal lattices. A DFT study. 87:67, 2014. doi: 10.1140/ epjb/e2014-40894-9. Xiao-Qin Feng, Hong-Xia Lu, Da-Ning Shi, Jian-Ming Jia, and Chang-Shun Wang. Semiconductor-metal transition induced by combined electric field and external strain in bilayer phosphorene. Solid State Communications, 337, 2021. doi: https: //doi.org/10.1016/j.ssc.2021.114434. P. Majumder, S. Rani, S. Nair, A. K. Kumari, K. Kamalakar, M. Venkata, and S. J. Ray. High efficiency spin filtering in magnetic phosphorene. Phys. Chem., Vol 22(issue 10): pgs. 5893–5901, 2020. doi: 10.1039/C9CP05390E. P. D. Taylor, S. A.Tawfik, and M. J. S. Spencer. Interplay of mechanical and chemical tunability of phosphorene for flexible nanoelectronic applications. J. Phys. Chem. C, Vol 124(44):pgs. 24391–24399, 2020. doi: https://doi.org/10.1021/acs Expanding our 2d vision. Nat. Rev. Mater., Vol 1(44):pg. 16089, 2016. doi: https://doi. org/10.1038/natrevmats.2016.89. A.M. Rojas-Cuervo and R.R. Rey-Gonzĺez. Electronic band gap on graphene induced by interaction with hydrogen cyanide. an dft analysis. Chemical Physics, page 111744, 2022. ISSN 0301-0104. doi: https://doi.org/10.1016/j.chemphys.2022. 111744. URL https://www.sciencedirect.com/science/article/pii/ S030101042200297X. Meng Zhang, Gill M. Biesold, and Zhiqun Lin. A multifunctional 2d black phosphorene-based platform for improved photovoltaics. Chem. Soc. Rev., 50:13346– 13371, 2021. doi: 10.1039/D1CS00847A. URL http://dx.doi.org/10.1039/ D1CS00847A. J. Qiao, X. Kong, Z. X. Hu, F. Yang, andW. Ji. High mobility transport anisotropy and linear dichroism in few layer black phosphorus. Nature Communications, Vol 5(X): pgs. 4475, 2014. doi: https://doi.org/10.1038/ncomms5475. Wenzhe Zhou, Hui Zou, Xiang Xiong, Yu Zhou, Rutie Liu, and Fangping Ouyang. Doping effects on the electronic properties of armchair phosphorene nanoribbons: A first principles study. Physica E: Low-dimensional Systems and Nanostructures, 94:53–58, 2017. doi: https://doi.org/10.1016/j.physe.2017.07.015. Vy Tran, Ryan Soklaski, Yufeng Liang, and Li Yang. Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus. Phys. Rev. B, 89, 2014. doi: 10.1103/PhysRevB.89.235319. URL https://link.aps.org/doi/10.1103/ PhysRevB.89.235319. Deniz Çak ır, Hasan Sahin, and François M. Peeters. Tuning of the electronic and optical properties of single-layer black phosphorus by strain. Phys. Rev. B, 90, 2014. doi: 10.1103/PhysRevB.90.205421. URL https://link.aps.org/doi/10.1103/ PhysRevB.90.205421. Huynh V. Phuc, Nguyen N. Hieu, Victor V. Ilyasov, Le T.T. Phuong, and Chuong V. Nguyen. First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering. Superlattices and Microstructures, 118:289–297, 2018. doi: https://doi.org/10.1016/j.spmi.2018.04. 018. Yonghong Zeng and Zhinan Guo. Synthesis and stabilization of black phosphorus and phosphorene: Recent progress and perspectives. iScience, 24, 2021. doi: https: //doi.org/10.1016/j.isci.2021.103116. Yanwen Zhang, Xiayue Liu Hongxia Yan, Xingwu Zhai, Xianjun Sui, Guixian Ge, and Jueming Yang. Highly anisotropic and tunable charge carrier of monolayer phosphorus allotropes by bi-axial strain. Physics Letter A, 384, 2020. doi: https: //doi.org/10.1016/j.physleta.2020.126896. Cheng Liu, Xinpeng Han, Yu Cao, Shiyu Zhang, Yiming Zhang, and Jie Sun. Topological construction of phosphorus and carbon composite and its applications in energy storage. Energy Storage Materials, 20, 2019. doi: https://doi.org/10.1016/j.ensm. 2018.10.021. P. W. Bridgman. Two new modifications of phosphorus. J. Am. Chem. Soc., Vol 36 (Issue 7):pgs. 1344–1363, 1914. doi: https://doi.org/10.1021/ja02184a002 Han Liu, Yuchen Du, Yexin Deng, and Peide D. Ye. Semiconducting black phosphorus: synthesis, transport properties and electronic applications. 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dc.format.extent.spa.fl_str_mv	55 páginas
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dc.publisher.spa.fl_str_mv	Universidad Nacional de Colombia
dc.publisher.program.spa.fl_str_mv	Bogotá - Ciencias - Maestría en Ciencias - Física
dc.publisher.faculty.spa.fl_str_mv	Facultad de Ciencias
dc.publisher.place.spa.fl_str_mv	Bogotá, Colombia
dc.publisher.branch.spa.fl_str_mv	Universidad Nacional de Colombia - Sede Bogotá
institution	Universidad Nacional de Colombia
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spelling	Reconocimiento 4.0 Internacionalhttp://creativecommons.org/licenses/by/4.0/info:eu-repo/semantics/openAccesshttp://purl.org/coar/access_right/c_abf2Rey González, Rafael Ramónb0d8611f499207fe6d4ef02c2ac1b983Ospina Domínguez, Nestar Santiago4534085b13360d4f27ab4606d2cd5b61Del Valle, Carlos AndrésGrupo de Óptica e Información CuánticaGrupo de Materiales Nanoestructurados y sus Aplicaciones2023-01-11T20:31:29Z2023-01-11T20:31:29Z2022-12-12https://repositorio.unal.edu.co/handle/unal/82881Universidad Nacional de ColombiaRepositorio Institucional Universidad Nacional de Colombiahttps://repositorio.unal.edu.co/ilustraciones, graficasEsta investigación se realiza con el fin de caracterizar el fosforeno multicapa con efectos externos por medio de la teoría del funcional de la densidad (DFT). Esto se hace para encontrar la brecha de energía electrónica de manera teórica. Para obtener estos valores de brecha electrónica se hace uso del paquete SIESTA ("Spanish Initiative for Simulations with Thousands of Atoms"). Se calculan valores de la brecha de energía para los sistemas de múltiple lámina apilada de fosforeno, el sistema 3D del fósforo negro, el sistema de múltiples capas con campo eléctrico, y el fosforeno con presión tangencial. Se implementaron los funcionales GGA-PBE y VDW-DRSLL para obtener el valor de la brecha en las multiláminas. Nuestros principales resultados muestran una disminución de la brecha al aumentar el número de láminas, así como una disminución aplicando campo eléctrico externo, siendo la disminución simétrica respecto al signo de este campo. Involucrando dos o más láminas de fosforeno el material presenta una transición de semiconductor a metal y de nuevo a semiconductor. Aplicando presión tangencial uniaxial o biaxial se presenta la disminución y aumento de la brecha según se estire o comprima la lámina (Texto tomado de la fuente).This work searches to caracterize multilayer phosphorene with external effects using Density Functional Theory (DFT). By doing so, we search to obtain the electronic breach theoretically. We shall obtain this values of electronic breach using the package SIESTA ("Spanish Initiative for Simulations with Thousands of Atoms"). We do this for the system of multiple layers of phosphorene, the 3D bulk system of black phosphorus, and the multilayer system with external electric field and tangent pressure. The implemented functionals are GGA-PBE, VDW-DRSLL and VDW-LMKLL. Our main results show the disminution of the breach when adding more layers. The breach also diminishes with external electric field, being the response symmetrical with respect to the sign of the electric field. Adding more layers combined with electric field makes the multilayered system reach a transition from semiconductor to metal to semiconductor. With the presence of external tangent pressure the response of the breach is to decrease when the layers are stretched and to increase when they are compressed. This is true when applying uniaxial or biaxial pressure.MaestríaMagíster en Ciencias - Física55 páginasapplication/pdfspaUniversidad Nacional de ColombiaBogotá - Ciencias - Maestría en Ciencias - FísicaFacultad de CienciasBogotá, ColombiaUniversidad Nacional de Colombia - Sede Bogotá500 - Ciencias naturales y matemáticas530 - FísicaFOSFOROPhosphorusNO METALESFosforenoCapasCampo EléctricoPresiónFósforo negroMulti-capasBrecha electrónicaPhosphoreneBlack-phosphorusMultilayersElectronic gapElectric fieldVariación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión磷烯的电子能隙随层数、外电场和压力的变化Variation de la bande interdite d'énergie électronique du phosphorène avec le nombre de couches, le champ électrique externe et la pressionVariation of the electronic breach of phosphorene with layer number, external electric field and pressureTrabajo de grado - Maestríainfo:eu-repo/semantics/masterThesisinfo:eu-repo/semantics/acceptedVersionTexthttp://purl.org/redcol/resource_type/TMH. Liu, A. T. Neal, Z. Zhu, Z. Luo, X. Xu, D. Tomanek, and P. D. Ye. Phosphorene: An unexplored 2d semiconductor with a high hole mobility. ACS Nano, Vol 8:pgs. 4033–4041, 2014. doi: 10.1021/nn501226z.K. S.Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, M. I. Katsnelson, I. V. Grigorieva, S. V. Dubonos, and A. A. Firsov. Two dimentional gas of massless dirac fermions in graphene. Nature, 438, 2005. doi: 10.1038/nature04233.B. Radisavljevic, A. Radenovic, J. Brivio, V. Giacometti, and A. Kis. Single-layer mos2 transistors. Nature Nanotechnology, 6, 2011. doi: 10.1038/nnano.2010.279. [Angela Marcela Rojas Cuervo. Propiedades estructurales y electrónicas de monocapas hexagonales de Si, Ge, GaN, y GaAs. Un estudio ab initio. Master’s thesis, Universidad Nacional de Colombia, 2012. URLhttp://www.bdigital.unal.edu.co/8943/ 1/835221.2012.pdf.A. M. Rojas-Cuervo, K. M. Fonseca-Romero, and R. R. Rey-González. Anisotropic Dirac cones in monatomic hexagonal lattices. A DFT study. 87:67, 2014. doi: 10.1140/ epjb/e2014-40894-9.Xiao-Qin Feng, Hong-Xia Lu, Da-Ning Shi, Jian-Ming Jia, and Chang-Shun Wang. Semiconductor-metal transition induced by combined electric field and external strain in bilayer phosphorene. Solid State Communications, 337, 2021. doi: https: //doi.org/10.1016/j.ssc.2021.114434.P. Majumder, S. Rani, S. Nair, A. K. Kumari, K. Kamalakar, M. Venkata, and S. J. Ray. High efficiency spin filtering in magnetic phosphorene. Phys. Chem., Vol 22(issue 10): pgs. 5893–5901, 2020. doi: 10.1039/C9CP05390E.P. D. Taylor, S. A.Tawfik, and M. J. S. Spencer. Interplay of mechanical and chemical tunability of phosphorene for flexible nanoelectronic applications. J. Phys. Chem. C, Vol 124(44):pgs. 24391–24399, 2020. doi: https://doi.org/10.1021/acsExpanding our 2d vision. Nat. Rev. Mater., Vol 1(44):pg. 16089, 2016. doi: https://doi. org/10.1038/natrevmats.2016.89.A.M. Rojas-Cuervo and R.R. Rey-Gonzĺez. Electronic band gap on graphene induced by interaction with hydrogen cyanide. an dft analysis. Chemical Physics, page 111744, 2022. ISSN 0301-0104. doi: https://doi.org/10.1016/j.chemphys.2022. 111744. URL https://www.sciencedirect.com/science/article/pii/ S030101042200297X.Meng Zhang, Gill M. Biesold, and Zhiqun Lin. A multifunctional 2d black phosphorene-based platform for improved photovoltaics. Chem. Soc. Rev., 50:13346– 13371, 2021. doi: 10.1039/D1CS00847A. URL http://dx.doi.org/10.1039/ D1CS00847A.J. Qiao, X. Kong, Z. X. Hu, F. Yang, andW. Ji. High mobility transport anisotropy and linear dichroism in few layer black phosphorus. Nature Communications, Vol 5(X): pgs. 4475, 2014. doi: https://doi.org/10.1038/ncomms5475.Wenzhe Zhou, Hui Zou, Xiang Xiong, Yu Zhou, Rutie Liu, and Fangping Ouyang. Doping effects on the electronic properties of armchair phosphorene nanoribbons: A first principles study. Physica E: Low-dimensional Systems and Nanostructures, 94:53–58, 2017. doi: https://doi.org/10.1016/j.physe.2017.07.015.Vy Tran, Ryan Soklaski, Yufeng Liang, and Li Yang. Layer-controlled band gap and anisotropic excitons in few-layer black phosphorus. Phys. Rev. B, 89, 2014. doi: 10.1103/PhysRevB.89.235319. URL https://link.aps.org/doi/10.1103/ PhysRevB.89.235319.Deniz Çak ır, Hasan Sahin, and François M. Peeters. Tuning of the electronic and optical properties of single-layer black phosphorus by strain. Phys. Rev. B, 90, 2014. doi: 10.1103/PhysRevB.90.205421. URL https://link.aps.org/doi/10.1103/ PhysRevB.90.205421.Huynh V. Phuc, Nguyen N. Hieu, Victor V. Ilyasov, Le T.T. Phuong, and Chuong V. Nguyen. First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering. Superlattices and Microstructures, 118:289–297, 2018. doi: https://doi.org/10.1016/j.spmi.2018.04. 018.Yonghong Zeng and Zhinan Guo. 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B, 82:081101, 2010. doi: 10.1103/PhysRevB.82. 081101.EstudiantesLICENSElicense.txtlicense.txttext/plain; charset=utf-85879https://repositorio.unal.edu.co/bitstream/unal/82881/3/license.txteb34b1cf90b7e1103fc9dfd26be24b4aMD53ORIGINAL1016078617.2022.pdf1016078617.2022.pdfSe encuentra la variación de la brecha de energía electrónica del fosforeno con número de capas, campo eléctrico externo y presiónapplication/pdf4725320https://repositorio.unal.edu.co/bitstream/unal/82881/4/1016078617.2022.pdfc420dc0fd8e44becbb8b7e10cfe4f72fMD54THUMBNAIL1016078617.2022.pdf.jpg1016078617.2022.pdf.jpgGenerated Thumbnailimage/jpeg5672https://repositorio.unal.edu.co/bitstream/unal/82881/5/1016078617.2022.pdf.jpgb4e8ff41da5c02cf4ed6001d5857a136MD55unal/82881oai:repositorio.unal.edu.co:unal/828812023-08-11 23:04:42.364Repositorio Institucional Universidad Nacional de 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Variación de la brecha de energía electrónica del fosforeno con el número de capas, campo eléctrico externo y presión

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