Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

We investigate the electronic properties of blue-phosphorene nanotubes using density functional theory first-principle calculations, taking into account, in particular, the presence of atom vacancies in the structure. The study considers both zigzag and armchair achiral configurations and reports on...

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Fecha de publicación:: 2020

Institución:: Universidad de Medellín

Repositorio:: Repositorio UDEM

Idioma:: eng

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repository_id_str
dc.title.none.fl_str_mv	Effects of single vacancy on electronic properties of blue-phosphorene nanotubes
title	Effects of single vacancy on electronic properties of blue-phosphorene nanotubes
spellingShingle	Effects of single vacancy on electronic properties of blue-phosphorene nanotubes blue-phosphorene DFT nanotubes Density functional theory Energy gap Nanotubes Spin polarization blue-phosphorene Electron volt First principle calculations Gap state Localized state Single vacancies Electronic properties
title_short	Effects of single vacancy on electronic properties of blue-phosphorene nanotubes
title_full	Effects of single vacancy on electronic properties of blue-phosphorene nanotubes
title_fullStr	Effects of single vacancy on electronic properties of blue-phosphorene nanotubes
title_full_unstemmed	Effects of single vacancy on electronic properties of blue-phosphorene nanotubes
title_sort	Effects of single vacancy on electronic properties of blue-phosphorene nanotubes
dc.subject.none.fl_str_mv	blue-phosphorene DFT nanotubes Density functional theory Energy gap Nanotubes Spin polarization blue-phosphorene Electron volt First principle calculations Gap state Localized state Single vacancies Electronic properties
topic	blue-phosphorene DFT nanotubes Density functional theory Energy gap Nanotubes Spin polarization blue-phosphorene Electron volt First principle calculations Gap state Localized state Single vacancies Electronic properties
description	We investigate the electronic properties of blue-phosphorene nanotubes using density functional theory first-principle calculations, taking into account, in particular, the presence of atom vacancies in the structure. The study considers both zigzag and armchair achiral configurations and reports on the structure and the electron energy states of the nanostructure. Compared to pristine blue-phosphorene nanotubes, which exhibit values of the fundamental bandgap between one and two electron-volts. For atomic single vacancies, the incorporation of spin-polarization helps to identify the induction of localized mid-gap states in the blue phosphorene nanotubes. The difference of energy between the highest near-valence and lower near-conduction localized states is, approximately, of 0.5 eV. Also the increase of the single vacancies concentration leads to the formation of additional bands that change the energy gap of the system. © 2020 The Author(s). Published by IOP Publishing Ltd.
publishDate	2020
dc.date.accessioned.none.fl_str_mv	2020-04-29T14:54:08Z
dc.date.available.none.fl_str_mv	2020-04-29T14:54:08Z
dc.date.none.fl_str_mv	2020
dc.type.eng.fl_str_mv	Article
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dc.type.driver.none.fl_str_mv	info:eu-repo/semantics/article
dc.identifier.issn.none.fl_str_mv	20531591
dc.identifier.uri.none.fl_str_mv	http://hdl.handle.net/11407/5813
dc.identifier.doi.none.fl_str_mv	10.1088/2053-1591/ab66a6
identifier_str_mv	20531591 10.1088/2053-1591/ab66a6
url	http://hdl.handle.net/11407/5813
dc.language.iso.none.fl_str_mv	eng
language	eng
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dc.relation.citationvolume.none.fl_str_mv	7
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dc.relation.references.none.fl_str_mv	Pokropivny, V.V., (2001) Powder Metall. Met. Ceram., 40, pp. 582-594 Ivanovskii, A.L., (2002) Russ. Chem. Rev., 71 (3), pp. 175-194 Endo, M., Hayashi, T., Kim, Y.A., Muramatsu, H., (2006) Jap. J. Appl. Phys., 45, pp. 4883-4892 Govindaraju, N., Singh, R., Synthesis and properties of boron nitride nanotubes (2014) Nanotube Superfiber Materials, pp. 243-265. , ed Schulz M.J., Shanov V.N.and Yin Z Bardhan, N.M., (2017) J. Mater. Res., 32, pp. 107-127 He, Z., Jiang, Y., Zhu, J., Li, Y., Dai, L., Meng, W., Wang, L., Liu, S., (2018) ChemElectroChem, 5, pp. 2464-2474 Kianfar, E., (2019) Microchem. J., 145, pp. 966-978 Goda, E.S., Gab-Allah, M., Singu, B.S., Yoon, K.R., (2019) Microchem. J., 147, pp. 1083-1096 Dvorak, F., Zazpe, R., Krbal, M., Sopha, H., Prikryl, J., Ng, S., Hromadko, L., MacAk, J.M., (2019) Applied Materials Today, 14, pp. 1-20 Rahman, G., Najaf, Z., Mehmood, A., Bilal, S., Shah, A.U.H.A., Mian, S.A., Ali, G., (2019) C-Journal of Carbon Research, 5, pp. 1-31 Seifert, G., Hernnández, E., (2000) Chem. Phys. Lett., 318, pp. 355-360 Cabria, I., Mintmire, J.W., (2004) Europhys. Lett., 65 (1), pp. 82-88 Guo, H., Lu, N., Dai, J., Wu, X., Zeng, X.C., (2014) The Journal of Physical Chemistry, 118, pp. 14051-14059 Hu, T., Hashmi, A., Hong, J., (2015) Nanotechnology, 26 (41) Yu, S., Zhu, H., Eshun, K., Arab, A., Badwan, A., Li, Q., (2015) J. Appl. Phys., 118, p. 164306 Allec, S.I., Wong, B.M., (2016) J. Phys. Chem. Lett., 7, pp. 4340-4345 Liao, X., Hao, F., Xiao, H., Chen, X., (2016) Nanotechnology, 27 (21), pp. 215701-215708 Fernández-Escamilla, H.N., Quijano-Briones, J.J., Tlahuice-Flores, A., (2016) Phys. Chem. Chem. Phys., 18, pp. 12414-12418 Sorkin, V., Zhang, Y.W., (2016) Nanotechnology, 27 (39) Ansari, R., Shahnazari, A., Rouhi, S., (2017) Physica E, 88, pp. 272-278 Hao, J., Wang, Z., Peng, Y., Wang, Y., (2019) Scientific Reports, 9, pp. 3-10 Pan, D., Wang, T.C., Wang, C., Guo, W., Yao, Y., (2017) RSC Adv., 7, pp. 24647-24651 Liu, P., Pei, Q.X., Huang, W., Zhang, Y.W., (2018) J. Mater. Sci., 53, pp. 8355-8363 Sorkin, V., Zhang, Y.W., (2018) Nanotechnology, 29 (23) Dai, X., Zhang, L., Wang, Z., Li, J., Li, H., (2019) Comput. Mater. Sci., 156, pp. 292-300 Fernández-Escamilla, H.N., Guerrero-Sánchez, J., Martínez-Guerra, E., Takeuchi, N., (2019) J. Phys. Chem., 123, pp. 7217-7224 Aierken, Y., Leenaerts, O., Peeters, F.M., (2015) Phys. Rev., 92, pp. 104104-104110 Montes, E., Schwingenschlögl, U., (2016) Phys. Rev., 94, pp. 1-5 Xiao, J., Long, M., Deng, C.S., He, J., Cui, L.L., Xu, H., (2016) J. Phys. Chem., 120, pp. 4638-4646 Montes, E., Schwingenschlögl, U., (2017) J. Mater. Chem., 5, pp. 5365-5371 Ju, L., Dai, Y., Wei, W., Liang, Y., Huang, B., (2018) J. Mater. Chem., 6, pp. 21087-21097 Hao, J., Wang, Z., Jin, Q., (2019) Sci. Rep., 9, pp. 3-10 Zhu, Z., Tománek, D., (2014) Phys. Rev. Lett., 112 Hu, W., Yang, J., (2015) The Journal of Physical Chemistry, 119, pp. 20474-20480 Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., (2002) J. Phys. Condens. Matter, 14 (11), p. 2745 Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865 Bitzek, E., Koskinen, P., Gähler, F., Moseler, M., Gumbsch, P., (2006) Phys. Rev. Lett., 97 Odom, T.W., Huang, J.L., Kim, P., Lieber, C.M., (1998) Nature, 391, pp. 62-64
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.none.fl_str_mv	Institute of Physics Publishing
dc.publisher.program.none.fl_str_mv	Facultad de Ciencias Básicas
dc.publisher.faculty.none.fl_str_mv	Facultad de Ciencias Básicas
publisher.none.fl_str_mv	Institute of Physics Publishing
dc.source.none.fl_str_mv	Materials Research Express
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	20202020-04-29T14:54:08Z2020-04-29T14:54:08Z20531591http://hdl.handle.net/11407/581310.1088/2053-1591/ab66a6We investigate the electronic properties of blue-phosphorene nanotubes using density functional theory first-principle calculations, taking into account, in particular, the presence of atom vacancies in the structure. The study considers both zigzag and armchair achiral configurations and reports on the structure and the electron energy states of the nanostructure. Compared to pristine blue-phosphorene nanotubes, which exhibit values of the fundamental bandgap between one and two electron-volts. For atomic single vacancies, the incorporation of spin-polarization helps to identify the induction of localized mid-gap states in the blue phosphorene nanotubes. The difference of energy between the highest near-valence and lower near-conduction localized states is, approximately, of 0.5 eV. Also the increase of the single vacancies concentration leads to the formation of additional bands that change the energy gap of the system. © 2020 The Author(s). Published by IOP Publishing Ltd.engInstitute of Physics PublishingFacultad de Ciencias BásicasFacultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85081734484&doi=10.1088%2f2053-1591%2fab66a6&partnerID=40&md5=f8025905d4276e85e0a0f3446d0effbb71Pokropivny, V.V., (2001) Powder Metall. Met. Ceram., 40, pp. 582-594Ivanovskii, A.L., (2002) Russ. Chem. Rev., 71 (3), pp. 175-194Endo, M., Hayashi, T., Kim, Y.A., Muramatsu, H., (2006) Jap. J. Appl. Phys., 45, pp. 4883-4892Govindaraju, N., Singh, R., Synthesis and properties of boron nitride nanotubes (2014) Nanotube Superfiber Materials, pp. 243-265. , ed Schulz M.J., Shanov V.N.and Yin ZBardhan, N.M., (2017) J. Mater. Res., 32, pp. 107-127He, Z., Jiang, Y., Zhu, J., Li, Y., Dai, L., Meng, W., Wang, L., Liu, S., (2018) ChemElectroChem, 5, pp. 2464-2474Kianfar, E., (2019) Microchem. J., 145, pp. 966-978Goda, E.S., Gab-Allah, M., Singu, B.S., Yoon, K.R., (2019) Microchem. J., 147, pp. 1083-1096Dvorak, F., Zazpe, R., Krbal, M., Sopha, H., Prikryl, J., Ng, S., Hromadko, L., MacAk, J.M., (2019) Applied Materials Today, 14, pp. 1-20Rahman, G., Najaf, Z., Mehmood, A., Bilal, S., Shah, A.U.H.A., Mian, S.A., Ali, G., (2019) C-Journal of Carbon Research, 5, pp. 1-31Seifert, G., Hernnández, E., (2000) Chem. Phys. Lett., 318, pp. 355-360Cabria, I., Mintmire, J.W., (2004) Europhys. Lett., 65 (1), pp. 82-88Guo, H., Lu, N., Dai, J., Wu, X., Zeng, X.C., (2014) The Journal of Physical Chemistry, 118, pp. 14051-14059Hu, T., Hashmi, A., Hong, J., (2015) Nanotechnology, 26 (41)Yu, S., Zhu, H., Eshun, K., Arab, A., Badwan, A., Li, Q., (2015) J. Appl. Phys., 118, p. 164306Allec, S.I., Wong, B.M., (2016) J. Phys. Chem. Lett., 7, pp. 4340-4345Liao, X., Hao, F., Xiao, H., Chen, X., (2016) Nanotechnology, 27 (21), pp. 215701-215708Fernández-Escamilla, H.N., Quijano-Briones, J.J., Tlahuice-Flores, A., (2016) Phys. Chem. Chem. Phys., 18, pp. 12414-12418Sorkin, V., Zhang, Y.W., (2016) Nanotechnology, 27 (39)Ansari, R., Shahnazari, A., Rouhi, S., (2017) Physica E, 88, pp. 272-278Hao, J., Wang, Z., Peng, Y., Wang, Y., (2019) Scientific Reports, 9, pp. 3-10Pan, D., Wang, T.C., Wang, C., Guo, W., Yao, Y., (2017) RSC Adv., 7, pp. 24647-24651Liu, P., Pei, Q.X., Huang, W., Zhang, Y.W., (2018) J. Mater. Sci., 53, pp. 8355-8363Sorkin, V., Zhang, Y.W., (2018) Nanotechnology, 29 (23)Dai, X., Zhang, L., Wang, Z., Li, J., Li, H., (2019) Comput. Mater. Sci., 156, pp. 292-300Fernández-Escamilla, H.N., Guerrero-Sánchez, J., Martínez-Guerra, E., Takeuchi, N., (2019) J. Phys. Chem., 123, pp. 7217-7224Aierken, Y., Leenaerts, O., Peeters, F.M., (2015) Phys. Rev., 92, pp. 104104-104110Montes, E., Schwingenschlögl, U., (2016) Phys. Rev., 94, pp. 1-5Xiao, J., Long, M., Deng, C.S., He, J., Cui, L.L., Xu, H., (2016) J. Phys. Chem., 120, pp. 4638-4646Montes, E., Schwingenschlögl, U., (2017) J. Mater. Chem., 5, pp. 5365-5371Ju, L., Dai, Y., Wei, W., Liang, Y., Huang, B., (2018) J. Mater. Chem., 6, pp. 21087-21097Hao, J., Wang, Z., Jin, Q., (2019) Sci. Rep., 9, pp. 3-10Zhu, Z., Tománek, D., (2014) Phys. Rev. Lett., 112Hu, W., Yang, J., (2015) The Journal of Physical Chemistry, 119, pp. 20474-20480Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., (2002) J. Phys. Condens. Matter, 14 (11), p. 2745Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865Bitzek, E., Koskinen, P., Gähler, F., Moseler, M., Gumbsch, P., (2006) Phys. Rev. Lett., 97Odom, T.W., Huang, J.L., Kim, P., Lieber, C.M., (1998) Nature, 391, pp. 62-64Materials Research Expressblue-phosphoreneDFTnanotubesDensity functional theoryEnergy gapNanotubesSpin polarizationblue-phosphoreneElectron voltFirst principle calculationsGap stateLocalized stateSingle vacanciesElectronic propertiesEffects of single vacancy on electronic properties of blue-phosphorene nanotubesArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Vergara, J.M., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Flórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Mora-Ramos, M.E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Ctro. de Invest. en Ciencias-IICBA. Universidad Autonoma Del Estado de Morelos. Av. Universidad 1001, CP 62209, Morelos, Cuernavaca, Mexico; Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiahttp://purl.org/coar/access_right/c_16ecVergara J.M.Flórez E.Mora-Ramos M.E.Correa J.D.11407/5813oai:repository.udem.edu.co:11407/58132020-05-27 18:31:57.136Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

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