Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies

Blue phosphorene is an attractive nanomaterial that exhibits some remarkable optoelectronic properties. Various studies have verified its ability to adsorb gaseous compounds and, in particular, to dissociate O2, forming covalent bonds between phosphorus and oxygen atoms. These covalent bonds could b...

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Fecha de publicación:: 2020

Institución:: Universidad de Medellín

Repositorio:: Repositorio UDEM

Idioma:: eng

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network_acronym_str	REPOUDEM2
network_name_str	Repositorio UDEM
repository_id_str
dc.title.none.fl_str_mv	Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies
title	Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies
spellingShingle	Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies Blue Phosphorene Oxide DFT oxygen vacancies phosphorene Atoms Chemical sensors Density functional theory Electronic properties Electronic structure Gas detectors Metallic compounds Metals Energetic stability Formation energies Gaseous compounds Optical response Optoelectronic properties Oxidation reactions phosphorene Single vacancies Oxygen vacancies
title_short	Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies
title_full	Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies
title_fullStr	Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies
title_full_unstemmed	Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies
title_sort	Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies
dc.subject.none.fl_str_mv	Blue Phosphorene Oxide DFT oxygen vacancies phosphorene Atoms Chemical sensors Density functional theory Electronic properties Electronic structure Gas detectors Metallic compounds Metals Energetic stability Formation energies Gaseous compounds Optical response Optoelectronic properties Oxidation reactions phosphorene Single vacancies Oxygen vacancies
topic	Blue Phosphorene Oxide DFT oxygen vacancies phosphorene Atoms Chemical sensors Density functional theory Electronic properties Electronic structure Gas detectors Metallic compounds Metals Energetic stability Formation energies Gaseous compounds Optical response Optoelectronic properties Oxidation reactions phosphorene Single vacancies Oxygen vacancies
description	Blue phosphorene is an attractive nanomaterial that exhibits some remarkable optoelectronic properties. Various studies have verified its ability to adsorb gaseous compounds and, in particular, to dissociate O2, forming covalent bonds between phosphorus and oxygen atoms. These covalent bonds could be the reason behind the oxidation reaction that affects the blue phosphorene in normal room conditions. Theoretically, it has been demonstrated that the blue phosphorene oxide (BPO) is just as stable as the blue phosphorene. Given that metallic oxides are widely used as catalyzers and gas sensors, this opens the possibility of the BPO being presented as a gas sensor as well. For all the above, in this work the optoelectronic properties of BPO were studied, along with the generation of the oxygen vacancies. The investigation was performed within the density functional theory (DFT). In the study of the oxygen vacancy, the formation energy was calculated, and the results are similar to the formation energies of oxygen vacancies in other known oxides. It was found that the BPO with a single vacancy has a favorable energetic stability. The characterization of the vacancy is achieved using the electronic structure and the optical response. Additionally, the analysis of the adsorption of a hydrogen atom on the BPO, and the subsequent formation of hydroxide is presented. © 2019 Wiley Periodicals, Inc.
publishDate	2020
dc.date.accessioned.none.fl_str_mv	2020-04-29T14:53:50Z
dc.date.available.none.fl_str_mv	2020-04-29T14:53:50Z
dc.date.none.fl_str_mv	2020
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	207608
dc.identifier.uri.none.fl_str_mv	http://hdl.handle.net/11407/5740
dc.identifier.doi.none.fl_str_mv	10.1002/qua.26075
identifier_str_mv	207608 10.1002/qua.26075
url	http://hdl.handle.net/11407/5740
dc.language.iso.none.fl_str_mv	eng
language	eng
dc.relation.isversionof.none.fl_str_mv	https://www.scopus.com/inward/record.uri?eid=2-s2.0-85074323263&doi=10.1002%2fqua.26075&partnerID=40&md5=47f44558cb3cf0860ed6f8a6f2753f14
dc.relation.citationvolume.none.fl_str_mv	120
dc.relation.citationissue.none.fl_str_mv	2
dc.relation.references.none.fl_str_mv	Cao, C., Wu, M., Jiang, J., Cheng, H.-P., (2010) Phys. Rev. B, 81, p. 205424 Mannix, A.J., Kiraly, B., Hersam, M.C., Guisinger, N.P., (2017) Nat. Rev. Chem., 1, p. 0014 Ratinac, K.R., Yang, W., Ringer, S.P., Braet, F., (2010) Environ. Sci. Technol., 44, p. 1167 Sun, M., Hao, Y., Ren, Q., Zhao, Y., Du, Y., Tang, W., (2016) Solid State Commun., 242, p. 36 Wang, Q.H., Kalantar-Zadeh, K., Kis, A., Coleman, J.N., Strano, M.S., (2012) Nat. Nanotechnol., 7, p. 699 Zhou, S., Liu, N., Zhao, J., (2017) Comput. Mater. Sci., 130, p. 56 Yang, S., Jiang, C., Wei, S.-H., (2017) Appl Phys. Rev., 4, p. 021304 Liu, N., Zhou, S., (2017) Nanotechnology, 28, p. 175708 Ataca, C., Ciraci, S., (2010) Phys. Rev. B, 82, p. 165402 Ataca, C., Ciraci, S., (2011) J. Phys. Chem. C, 115, p. 13303 Ding, Y., Wang, Y., (2015) J. Phys. Chem. C, 119, p. 10610 Kuntz, K.L., Wells, R.A., Hu, J., Yang, T., Dong, B., Guo, H., Woomer, A.H., Warren, S.C., (2017) ACS Appl. Mater. Interfaces, 9, p. 9126 Bagheri, S., Mansouri, N., Aghaie, E., (2016) Int. J. Hydrogen Energy, 41, p. 4085 Xia, F., Wang, H., Jia, Y., (2014) Nat. Commun., 5, p. 4458 Kou, L., Frauenheim, T., Chen, C., (2014) J. Phys. Chem. Lett., 5, p. 2675 Abbas, A.N., Liu, B., Chen, L., Ma, Y., Cong, S., Aroonyadet, N., Köpf, M., Zhou, C., (2015) ACS Nano, 9, p. 5618 Zhu, Z., Tománek, D., (2014) Phys. Rev. Lett., 112, p. 176802 Zhang, J.L., Zhao, S., Han, C., Wang, Z., Zhong, S., Sun, S., Guo, R., Chen, W., (2016) Nano Lett., 16, p. 4903 Sun, M., Tang, W., Ren, Q., Wang, S.-K., Yu, J., Du, Y., (2015) Appl. Surf. Sci., 356, p. 110 Srivastava, P., Hembram, K., Mizuseki, H., Lee, K.-R., Han, S.S., Kim, S., (2015) J. Phys. Chem. C, 119, p. 6530 Agnihotri, S., Rastogi, P., Chauhan, Y.S., Agarwal, A., Bhowmick, S., (2018) J. Phys. Chem. C, 122, p. 5171 Xie, J., Si, M., Yang, D., Zhang, Z., Xue, D., (2014) J. Appl. Phys., 116, p. 073704 Ospina, D., Duque, C., Correa, J., Morell, E.S., (2016) Superlattices Microstruct., 97, p. 562 Safari, F., Moradinasab, M., Fathipour, M., Kosina, H., (2019) Appl. Surf. Sci., 464, p. 153 Wang, B.-J., Li, X.-H., Cai, X.-L., Yu, W.-Y., Zhang, L.-W., Zhao, R.-Q., Ke, S.-H., (2018) J. Phys. Chem. C, 122, p. 7075 Yi, Z., Ma, Y., Zheng, Y., Duan, Y., Li, H., (2019) Adv. Mate. Interfaces, 6, p. 1801175 Hao, F., Liao, X., Li, M., Xiao, H., Chen, X., (2018) J. Phys.: Condens. Matter, 30, p. 315302 Ziletti, A., Carvalho, A., Trevisanutto, P., Campbell, D., Coker, D., Neto, A.C., (2015) Phys. Rev. B, 91, p. 085407 Lee, S., Kang, S.-H., Kwon, Y.-K., (2019) Sci. Rep., 9, p. 5149 Huang, L., Li, J., (2016) Appl. Phys. Lett., 108, p. 083101 Yu, W., Zhu, Z., Niu, C.-Y., Li, C., Cho, J.-H., Jia, Y., (2016) Nanoscale Res. Lett., 11, p. 77 Zhu, X., Zhang, T., Sun, Z., Chen, H., Guan, J., Chen, X., Ji, H., Yang, S., (2017) Adv. Mater., 29, p. 1605776 Wang, Z., Zhao, D., Yu, S., Nie, Z., Li, Y., Zhang, L., (2019) Prog. Nat. Sci.: Mater. Int., 29, p. 316 Wang, G., Pandey, R., Karna, S.P., (2015) Nanoscale, 7, p. 524 Irshad, R., Tahir, K., Li, B., Sher, Z., Ali, J., Nazir, S., (2018) J. Ind. Eng. Chem., 64, p. 60 Zhu, L., Wang, S.-S., Guan, S., Liu, Y., Zhang, T., Chen, G., Yang, S.A., (2016) Nano Lett., 16, p. 6548 Zhang, J.L., Zhao, S., Telychko, M., Sun, S., Lian, X., Su, J., Tadich, A., Chen, W., (2019) Nano Lett., 19, p. 5340 Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., (2002) J. Phys.: Condens. Matter, 14, p. 2745 Dion, M., Rydberg, H., Schröder, E., Langreth, D.C., Lundqvist, B.I., (2004) Phys. Rev. Lett., 92, p. 246401 Klime , J., Bowler, D.R., Michaelides, A., (2009) J. Phys.: Condens. Matter, 22, p. 022201 Ospina, D., Duque, C., Mora-Ramos, M., Correa, J., (2017) Comput. Mater. Sci., 135, p. 43 Deml, A.M., Stevanovi?, V., Muhich, C.L., Musgrave, C.B., O'Hayre, R., (2014) Energy Environ. Sci., 7, p. 1996 Cai, Y., Ke, Q., Zhang, G., Yakobson, B.I., Zhang, Y.-W., (2016) J. Am. Chem. Soc., 138, p. 10199 Kistanov, A.A., Cai, Y., Zhou, K., Dmitriev, S.V., Zhang, Y.-W., (2016) 2D Mater., 4, p. 015010 Kong, L.-J., Liu, G.-H., Zhang, Y.-J., (2016) RSC Adv., 6, p. 10919 Aierken, Y., Çak?r, D., Sevik, C., Peeters, F.M., (2015) Phys. Rev. B, 92, p. 081408 Ganduglia-Pirovano, M.V., Hofmann, A., Sauer, J., (2007) Surf. Sci. Rep., 62, p. 219 Mahabal, M.S., Deshpande, M.D., Hussain, T., Ahuja, R., (2016) J. Phys. Chem. C, 120, p. 20428 Nørskov, J.K., Bligaard, T., Rossmeisl, J., Christensen, C.H., (2009) Nat. Chem., 1, p. 37
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	John Wiley and Sons Inc.
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	John Wiley and Sons Inc.
dc.source.none.fl_str_mv	International Journal of Quantum Chemistry
institution	Universidad de Medellín
repository.name.fl_str_mv	Repositorio Institucional Universidad de Medellin
repository.mail.fl_str_mv	repositorio@udem.edu.co
_version_	1808481169244684288
spelling	20202020-04-29T14:53:50Z2020-04-29T14:53:50Z207608http://hdl.handle.net/11407/574010.1002/qua.26075Blue phosphorene is an attractive nanomaterial that exhibits some remarkable optoelectronic properties. Various studies have verified its ability to adsorb gaseous compounds and, in particular, to dissociate O2, forming covalent bonds between phosphorus and oxygen atoms. These covalent bonds could be the reason behind the oxidation reaction that affects the blue phosphorene in normal room conditions. Theoretically, it has been demonstrated that the blue phosphorene oxide (BPO) is just as stable as the blue phosphorene. Given that metallic oxides are widely used as catalyzers and gas sensors, this opens the possibility of the BPO being presented as a gas sensor as well. For all the above, in this work the optoelectronic properties of BPO were studied, along with the generation of the oxygen vacancies. The investigation was performed within the density functional theory (DFT). In the study of the oxygen vacancy, the formation energy was calculated, and the results are similar to the formation energies of oxygen vacancies in other known oxides. It was found that the BPO with a single vacancy has a favorable energetic stability. The characterization of the vacancy is achieved using the electronic structure and the optical response. Additionally, the analysis of the adsorption of a hydrogen atom on the BPO, and the subsequent formation of hydroxide is presented. © 2019 Wiley Periodicals, Inc.engJohn Wiley and Sons Inc.Facultad de Ciencias BásicasFacultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85074323263&doi=10.1002%2fqua.26075&partnerID=40&md5=47f44558cb3cf0860ed6f8a6f2753f141202Cao, C., Wu, M., Jiang, J., Cheng, H.-P., (2010) Phys. Rev. B, 81, p. 205424Mannix, A.J., Kiraly, B., Hersam, M.C., Guisinger, N.P., (2017) Nat. Rev. Chem., 1, p. 0014Ratinac, K.R., Yang, W., Ringer, S.P., Braet, F., (2010) Environ. Sci. Technol., 44, p. 1167Sun, M., Hao, Y., Ren, Q., Zhao, Y., Du, Y., Tang, W., (2016) Solid State Commun., 242, p. 36Wang, Q.H., Kalantar-Zadeh, K., Kis, A., Coleman, J.N., Strano, M.S., (2012) Nat. Nanotechnol., 7, p. 699Zhou, S., Liu, N., Zhao, J., (2017) Comput. Mater. Sci., 130, p. 56Yang, S., Jiang, C., Wei, S.-H., (2017) Appl Phys. Rev., 4, p. 021304Liu, N., Zhou, S., (2017) Nanotechnology, 28, p. 175708Ataca, C., Ciraci, S., (2010) Phys. Rev. B, 82, p. 165402Ataca, C., Ciraci, S., (2011) J. Phys. Chem. C, 115, p. 13303Ding, Y., Wang, Y., (2015) J. Phys. Chem. C, 119, p. 10610Kuntz, K.L., Wells, R.A., Hu, J., Yang, T., Dong, B., Guo, H., Woomer, A.H., Warren, S.C., (2017) ACS Appl. Mater. Interfaces, 9, p. 9126Bagheri, S., Mansouri, N., Aghaie, E., (2016) Int. J. Hydrogen Energy, 41, p. 4085Xia, F., Wang, H., Jia, Y., (2014) Nat. Commun., 5, p. 4458Kou, L., Frauenheim, T., Chen, C., (2014) J. Phys. Chem. Lett., 5, p. 2675Abbas, A.N., Liu, B., Chen, L., Ma, Y., Cong, S., Aroonyadet, N., Köpf, M., Zhou, C., (2015) ACS Nano, 9, p. 5618Zhu, Z., Tománek, D., (2014) Phys. Rev. Lett., 112, p. 176802Zhang, J.L., Zhao, S., Han, C., Wang, Z., Zhong, S., Sun, S., Guo, R., Chen, W., (2016) Nano Lett., 16, p. 4903Sun, M., Tang, W., Ren, Q., Wang, S.-K., Yu, J., Du, Y., (2015) Appl. Surf. Sci., 356, p. 110Srivastava, P., Hembram, K., Mizuseki, H., Lee, K.-R., Han, S.S., Kim, S., (2015) J. Phys. Chem. C, 119, p. 6530Agnihotri, S., Rastogi, P., Chauhan, Y.S., Agarwal, A., Bhowmick, S., (2018) J. Phys. Chem. C, 122, p. 5171Xie, J., Si, M., Yang, D., Zhang, Z., Xue, D., (2014) J. Appl. Phys., 116, p. 073704Ospina, D., Duque, C., Correa, J., Morell, E.S., (2016) Superlattices Microstruct., 97, p. 562Safari, F., Moradinasab, M., Fathipour, M., Kosina, H., (2019) Appl. Surf. Sci., 464, p. 153Wang, B.-J., Li, X.-H., Cai, X.-L., Yu, W.-Y., Zhang, L.-W., Zhao, R.-Q., Ke, S.-H., (2018) J. Phys. Chem. C, 122, p. 7075Yi, Z., Ma, Y., Zheng, Y., Duan, Y., Li, H., (2019) Adv. Mate. Interfaces, 6, p. 1801175Hao, F., Liao, X., Li, M., Xiao, H., Chen, X., (2018) J. Phys.: Condens. Matter, 30, p. 315302Ziletti, A., Carvalho, A., Trevisanutto, P., Campbell, D., Coker, D., Neto, A.C., (2015) Phys. Rev. B, 91, p. 085407Lee, S., Kang, S.-H., Kwon, Y.-K., (2019) Sci. Rep., 9, p. 5149Huang, L., Li, J., (2016) Appl. Phys. Lett., 108, p. 083101Yu, W., Zhu, Z., Niu, C.-Y., Li, C., Cho, J.-H., Jia, Y., (2016) Nanoscale Res. Lett., 11, p. 77Zhu, X., Zhang, T., Sun, Z., Chen, H., Guan, J., Chen, X., Ji, H., Yang, S., (2017) Adv. Mater., 29, p. 1605776Wang, Z., Zhao, D., Yu, S., Nie, Z., Li, Y., Zhang, L., (2019) Prog. Nat. Sci.: Mater. Int., 29, p. 316Wang, G., Pandey, R., Karna, S.P., (2015) Nanoscale, 7, p. 524Irshad, R., Tahir, K., Li, B., Sher, Z., Ali, J., Nazir, S., (2018) J. Ind. Eng. Chem., 64, p. 60Zhu, L., Wang, S.-S., Guan, S., Liu, Y., Zhang, T., Chen, G., Yang, S.A., (2016) Nano Lett., 16, p. 6548Zhang, J.L., Zhao, S., Telychko, M., Sun, S., Lian, X., Su, J., Tadich, A., Chen, W., (2019) Nano Lett., 19, p. 5340Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D., (2002) J. Phys.: Condens. Matter, 14, p. 2745Dion, M., Rydberg, H., Schröder, E., Langreth, D.C., Lundqvist, B.I., (2004) Phys. Rev. Lett., 92, p. 246401Klime , J., Bowler, D.R., Michaelides, A., (2009) J. Phys.: Condens. Matter, 22, p. 022201Ospina, D., Duque, C., Mora-Ramos, M., Correa, J., (2017) Comput. Mater. Sci., 135, p. 43Deml, A.M., Stevanovi?, V., Muhich, C.L., Musgrave, C.B., O'Hayre, R., (2014) Energy Environ. Sci., 7, p. 1996Cai, Y., Ke, Q., Zhang, G., Yakobson, B.I., Zhang, Y.-W., (2016) J. Am. Chem. Soc., 138, p. 10199Kistanov, A.A., Cai, Y., Zhou, K., Dmitriev, S.V., Zhang, Y.-W., (2016) 2D Mater., 4, p. 015010Kong, L.-J., Liu, G.-H., Zhang, Y.-J., (2016) RSC Adv., 6, p. 10919Aierken, Y., Çak?r, D., Sevik, C., Peeters, F.M., (2015) Phys. Rev. B, 92, p. 081408Ganduglia-Pirovano, M.V., Hofmann, A., Sauer, J., (2007) Surf. Sci. Rep., 62, p. 219Mahabal, M.S., Deshpande, M.D., Hussain, T., Ahuja, R., (2016) J. Phys. Chem. C, 120, p. 20428Nørskov, J.K., Bligaard, T., Rossmeisl, J., Christensen, C.H., (2009) Nat. Chem., 1, p. 37International Journal of Quantum ChemistryBlue Phosphorene OxideDFToxygen vacanciesphosphoreneAtomsChemical sensorsDensity functional theoryElectronic propertiesElectronic structureGas detectorsMetallic compoundsMetalsEnergetic stabilityFormation energiesGaseous compoundsOptical responseOptoelectronic propertiesOxidation reactionsphosphoreneSingle vacanciesOxygen vacanciesOpto-electronic properties of blue phosphorene oxide with and without oxygen vacanciesArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Zuluaga-Hernández, E.A., Facultad de Minas, Universidad Nacional de Colombia, Medellín, Colombia; Flórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Dorkis, L., Facultad de Minas, Universidad Nacional de Colombia, Medellín, Colombia; Mora-Ramos, M.E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Centro de Investigaci?n en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Cuernavaca, Morelos, Mexico; Correa, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiahttp://purl.org/coar/access_right/c_16ecZuluaga-Hernández E.A.Flórez E.Dorkis L.Mora-Ramos M.E.Correa J.D.11407/5740oai:repository.udem.edu.co:11407/57402020-05-27 17:38:52.508Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co

Opto-electronic properties of blue phosphorene oxide with and without oxygen vacancies

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