Small molecule gas adsorption onto blue phosphorene oxide layers

We report a first-principles study of the electronic and optical properties of BPO (Blue phosphorene oxide) and BPO-V (Blue phosphorene oxide with vacancy) with the adsorption of low molecular weight gases (CH4, CO2, CO, SO2, and O2). Blue phosphorene oxide -with and without vacancies- shows differe...

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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
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repository_id_str
dc.title.none.fl_str_mv	Small molecule gas adsorption onto blue phosphorene oxide layers
title	Small molecule gas adsorption onto blue phosphorene oxide layers
spellingShingle	Small molecule gas adsorption onto blue phosphorene oxide layers Blue phosphorene oxide Electronic properties Gas adsorption Optical properties Calculations Carbon dioxide Electronic properties Gas adsorption Gases Molecules Optical properties Adsorption energies Ambient conditions Electronic and optical properties Energy of adsorption First-principles study Gas sensing applications Low molecular weight Physical adsorption Gas sensing electrodes
title_short	Small molecule gas adsorption onto blue phosphorene oxide layers
title_full	Small molecule gas adsorption onto blue phosphorene oxide layers
title_fullStr	Small molecule gas adsorption onto blue phosphorene oxide layers
title_full_unstemmed	Small molecule gas adsorption onto blue phosphorene oxide layers
title_sort	Small molecule gas adsorption onto blue phosphorene oxide layers
dc.subject.spa.fl_str_mv	Blue phosphorene oxide Electronic properties Gas adsorption Optical properties
topic	Blue phosphorene oxide Electronic properties Gas adsorption Optical properties Calculations Carbon dioxide Electronic properties Gas adsorption Gases Molecules Optical properties Adsorption energies Ambient conditions Electronic and optical properties Energy of adsorption First-principles study Gas sensing applications Low molecular weight Physical adsorption Gas sensing electrodes
dc.subject.keyword.eng.fl_str_mv	Calculations Carbon dioxide Electronic properties Gas adsorption Gases Molecules Optical properties Adsorption energies Ambient conditions Electronic and optical properties Energy of adsorption First-principles study Gas sensing applications Low molecular weight Physical adsorption Gas sensing electrodes
description	We report a first-principles study of the electronic and optical properties of BPO (Blue phosphorene oxide) and BPO-V (Blue phosphorene oxide with vacancy) with the adsorption of low molecular weight gases (CH4, CO2, CO, SO2, and O2). Blue phosphorene oxide -with and without vacancies- shows different optoelectronic compared to blue phosphorene. The BPO has proven to be more energetically, and structurally stable than blue phosphorene under ambient conditions. Our calculations show that: Blue phosphorene oxide -with and without vacancies- exhibits different optoelectronic compared to blue phosphorene. Physical adsorption occurs for all gas molecules. Highest values of adsorption energy are found when the monolayers interact with O2 and SO2. This is associated with a modification of conducting nature, which is changed from semiconductor to conductor character, depending on the orientation of adsorbed molecules. By contrast, the coupling with CO and CO2 molecules leads to the lowest values of the energy of adsorption. The observed features of the electronic properties and optical response of BPO + adsorbed-gas complexes allow to suggest that this phosphorene-based structures could be promising candidates for gas sensing applications. © 2020 Elsevier B.V.
publishDate	2020
dc.date.accessioned.none.fl_str_mv	2021-02-05T14:58:46Z
dc.date.available.none.fl_str_mv	2021-02-05T14:58:46Z
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	1694332
dc.identifier.uri.none.fl_str_mv	http://hdl.handle.net/11407/6013
dc.identifier.doi.none.fl_str_mv	10.1016/j.apsusc.2020.147039
identifier_str_mv	1694332 10.1016/j.apsusc.2020.147039
url	http://hdl.handle.net/11407/6013
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-s2.0-85087937663&doi=10.1016%2fj.apsusc.2020.147039&partnerID=40&md5=d0a2a3b00c46f5e15b944719abc3bca0
dc.relation.citationvolume.none.fl_str_mv	530
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Hersam, Nathan P. Guisinger, Synthesis and chemistry of elemental 2d materials, Nature Reviews Chemistry 1 (2) 0014 Kyle, R., (2010), pp. 1167-1176. , Ratinac, Wenrong Yang, Simon P. Ringer, Filip Braet, Toward ubiquitous environmental gas sensors? capitalizing on the promise of graphene, Environmental Science & Technology, 44 (4) Sun, M., Hao, Y., Ren, Q., Zhao, Y., Yanhui, D., Tang, W., Tuning electronic and magnetic properties of blue phosphorene by doping al, si, as and sb atom: A dft calculation (2016) Solid State Communications, 242, pp. 36-40 (2012), Qing Hua Wang, Kourosh Kalantar-Zadeh, Andras Kis, Jonathan N. Coleman, Michael S. Strano, Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, Nature Nanotechnology 7 (11) 699 Zhou, S., Liu, N., Zhao, J., Phosphorus quantum dots as visible-light photocatalyst for water splitting (2017) Computational Materials Science, 130, pp. 56-63 Yang, S., Jiang, C., Wei, S.-H., Gas sensing in 2d materials (2017) Applied Physics Reviews, 4 (2) Liu, N., Zhou, S., Gas adsorption on monolayer blue phosphorus: implications for environmental stability and gas sensors (2017) Nanotechnology, 28 (17) Ataca, C., Ciraci, S., Functionalization of bn honeycomb structure by adsorption and substitution of foreign atoms (2010) Physical Review B, 82 (16) Ataca, C., Ciraci, S., Functionalization of single-layer mos2 honeycomb structures (2011) The Journal of Physical Chemistry C, 115 (27), pp. 13303-13311 Ding, Y., Wang, Y., Structural, electronic, and magnetic properties of adatom adsorptions on black and blue phosphorene: a first-principles study (2015) The Journal of Physical Chemistry C, 119 (19), pp. 10610-10622 Kaci, L., (2017), pp. 9126-9135. , Kuntz, Rebekah A. Wells, Jun Hu, Teng Yang, Baojuan Dong, Huaihong Guo, Adam H. Woomer, Daniel L. Druffel, Anginelle Alabanza, David Tománek, Control of surface and edge oxidation on phosphorene, ACS Applied Materials & Interfaces 9 (10) George, F., (2010), pp. 5469-5502. , Fine, Leon M. Cavanagh, Ayo Afonja, Russell Binions, Metal oxide semi-conductor gas sensors in environmental monitoring, Sensors, 10 (6) Binions, R., Naik, A.J.T., Metal oxide semiconductor gas sensors in environmental monitoring (2013) Semiconductor Gas Sensors, pp. 433-466. , Elsevier Suematsu, K., Shin, Y., Ma, N., Oyama, T., Sasaki, M., Yuasa, M., Kida, T., Shimanoe, K., Pulse-driven micro gas sensor fitted with clustered pd/sno2 nanoparticles (2015) Analytical Chemistry, 87 (16), pp. 8407-8415 Varghese, S., Varghese, S., Swaminathan, S., Singh, K., Mittal, V., Two-dimensional materials for sensing: Graphene and beyond (2015) Electronics, 4 (3), pp. 651-687 (2002), pp. 275-278. , Jens Kehlet Nørskov, T. Bligaard, Ashildur Logadottir, S. Bahn, Lars Bruno Hansen, Mikkel Bollinger, H. Bengaard, Bjørk Hammer, Z. Sljivancanin, Manos Mavrikakis, Universality in heterogeneous catalysis, Journal of Catalysis 209 (2) (2009), Jens Kehlet Nørskov, Thomas Bligaard, Jan Rossmeisl, Claus Hviid Christensen, Towards the computational design of solid catalysts, Nature chemistry 1 (1) 37 Leenaerts, O., Partoens, B., Peeters, F.M., (2008), Adsorption of H2 O, N H3, CO, N O2, and NO on graphene: A first-principles study Physical Review B – Condensed Matter and Materials Physics 77 (12) 1–6. doi: 10.1103/PhysRevB.77.125416 (2014), Liangzhi Kou, Thomas Frauenheim, Changfeng Chen, Phosphorene as a superior gas sensor: Selective adsorption and distinct i – V response, Journal of Physical Chemistry Letters 5 (15) 2675–2681. doi: 10.1021/jz501188k Cai, Y., Ke, Q., Zhang, G., Zhang, Y.-W., Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene (2015) The Journal of Physical Chemistry C, 119 (6), pp. 3102-3110 (2017), Dongwei Ma, Benyuan Ma, Zhiwen Lu, Chaozheng He, Yanan Tang, Zhansheng Lu, Zongxian Yang, Interaction between H2O, N2, CO, NO, NO2 and N2O molecules and a defective WSe2 monolayer, Physical Chemistry Chemical Physics 19 (38) 26022–26033. doi: 10.1039/c7cp04351a (2017), Shengxue Yang, Chengbao Jiang, Su huai Wei, Gas sensing in 2D materials, Applied Physics Reviews 4 (2). doi: 10.1063/1.4983310 (2013), Wenjing Yuan, Gaoquan Shi. Graphene-based gas sensors, Journal of Materials Chemistry A, 1 (35) 10078–10091. doi: 10.1039/c3ta11774j (2015), Padmanathan Karthick Kannan, Dattatray J. Late, Hywel Morgan, Chandra Sekhar Rout, Recent developments in 2D layered inorganic nanomaterials for sensing. Nanoscale, 7 (32) 13293–13312. ISSN 2040-3364. doi: 10.1039/C5NR03633J Yang, W., Gan, L., Li, H., Zhai, T., Two-dimensional layered nanomaterials for gas-sensing applications (2016) Inorganic Chemistry Frontiers, 3 (4), pp. 433-451 Bagheri, S., Mansouri, N., Aghaie, E., Phosphorene: A new competitor for graphene (2016) International Journal of Hydrogen Energy, 41 (7), pp. 4085-4095 Ospina, D.A., Duque, C.A., Correa, J.D., Morell, E.S., Twisted bilayer blue phosphorene: A direct band gap semiconductor (2016) Superlattices and Microstructures, 97, pp. 562-568 Zhao, T., He, C.Y., Ma, S.Y., Zhang, K.W., Peng, X.Y., Xie, G.F., Zhong, J.X., A new phase of phosphorus: the missed tricycle type red phosphorene (2015) Journal of Physics: Condensed Matter, 27 (26) (2016), pp. 18312-18322. , Sumandeep Kaur, Ashok Kumar, Sunita Srivastava, K. 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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	Elsevier B.V.
dc.publisher.faculty.spa.fl_str_mv	Facultad de Ciencias Básicas
publisher.none.fl_str_mv	Elsevier B.V.
dc.source.none.fl_str_mv	Applied Surface Science
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	20202021-02-05T14:58:46Z2021-02-05T14:58:46Z1694332http://hdl.handle.net/11407/601310.1016/j.apsusc.2020.147039We report a first-principles study of the electronic and optical properties of BPO (Blue phosphorene oxide) and BPO-V (Blue phosphorene oxide with vacancy) with the adsorption of low molecular weight gases (CH4, CO2, CO, SO2, and O2). Blue phosphorene oxide -with and without vacancies- shows different optoelectronic compared to blue phosphorene. The BPO has proven to be more energetically, and structurally stable than blue phosphorene under ambient conditions. Our calculations show that: Blue phosphorene oxide -with and without vacancies- exhibits different optoelectronic compared to blue phosphorene. Physical adsorption occurs for all gas molecules. Highest values of adsorption energy are found when the monolayers interact with O2 and SO2. This is associated with a modification of conducting nature, which is changed from semiconductor to conductor character, depending on the orientation of adsorbed molecules. By contrast, the coupling with CO and CO2 molecules leads to the lowest values of the energy of adsorption. The observed features of the electronic properties and optical response of BPO + adsorbed-gas complexes allow to suggest that this phosphorene-based structures could be promising candidates for gas sensing applications. © 2020 Elsevier B.V.engElsevier B.V.Facultad de Ciencias Básicashttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85087937663&doi=10.1016%2fj.apsusc.2020.147039&partnerID=40&md5=d0a2a3b00c46f5e15b944719abc3bca0530Ko, G., Kim, H.-Y., Ahn, J., Park, Y.-M., Lee, K.-Y., Kim, J., Graphene-based nitrogen dioxide gas sensors (2010) Current Applied Physics, 10 (4), pp. 1002-1004He, Q., Shixin, W., Yin, Z., Zhang, H.A., Graphene-based electronic sensors (2012) Chemical Science, 3 (6), pp. 1764-1772Novoselov, K.S., Jiang, D., Schedin, F., Booth, T.J., Khotkevich, V.V., Morozov, S.V., Geim, A.K., Two-dimensional atomic crystals (2005) Proceedings of the National Academy of Sciences, 102 (30), pp. 10451-10453Allen, M.J., Tung, V.C., Kaner, R.B., Honeycomb carbon: a review of graphene (2009) Chemical Reviews, 110 (1), pp. 132-145Bauld, R., William Choi, D.-Y., Bazylewski, P., Divigalpitiya, R., Fanchini, G., Thermo-optical characterization and thermal properties of graphene–polymer composites: a review (2018) Journal of Materials Chemistry C, 6 (12), pp. 2901-2914Cao, C., Min, W., Jiang, J., Cheng, H.-P., Transition metal adatom and dimer adsorbed on graphene: Induced magnetization and electronic structures (2010) Physical Review B, 81 (20)Andrew, J., (2017), Mannix, Brian Kiraly, Mark C. Hersam, Nathan P. Guisinger, Synthesis and chemistry of elemental 2d materials, Nature Reviews Chemistry 1 (2) 0014Kyle, R., (2010), pp. 1167-1176. , Ratinac, Wenrong Yang, Simon P. Ringer, Filip Braet, Toward ubiquitous environmental gas sensors? capitalizing on the promise of graphene, Environmental Science & Technology, 44 (4)Sun, M., Hao, Y., Ren, Q., Zhao, Y., Yanhui, D., Tang, W., Tuning electronic and magnetic properties of blue phosphorene by doping al, si, as and sb atom: A dft calculation (2016) Solid State Communications, 242, pp. 36-40(2012), Qing Hua Wang, Kourosh Kalantar-Zadeh, Andras Kis, Jonathan N. Coleman, Michael S. Strano, Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, Nature Nanotechnology 7 (11) 699Zhou, S., Liu, N., Zhao, J., Phosphorus quantum dots as visible-light photocatalyst for water splitting (2017) Computational Materials Science, 130, pp. 56-63Yang, S., Jiang, C., Wei, S.-H., Gas sensing in 2d materials (2017) Applied Physics Reviews, 4 (2)Liu, N., Zhou, S., Gas adsorption on monolayer blue phosphorus: implications for environmental stability and gas sensors (2017) Nanotechnology, 28 (17)Ataca, C., Ciraci, S., Functionalization of bn honeycomb structure by adsorption and substitution of foreign atoms (2010) Physical Review B, 82 (16)Ataca, C., Ciraci, S., Functionalization of single-layer mos2 honeycomb structures (2011) The Journal of Physical Chemistry C, 115 (27), pp. 13303-13311Ding, Y., Wang, Y., Structural, electronic, and magnetic properties of adatom adsorptions on black and blue phosphorene: a first-principles study (2015) The Journal of Physical Chemistry C, 119 (19), pp. 10610-10622Kaci, L., (2017), pp. 9126-9135. , Kuntz, Rebekah A. Wells, Jun Hu, Teng Yang, Baojuan Dong, Huaihong Guo, Adam H. Woomer, Daniel L. Druffel, Anginelle Alabanza, David Tománek, Control of surface and edge oxidation on phosphorene, ACS Applied Materials & Interfaces 9 (10)George, F., (2010), pp. 5469-5502. , Fine, Leon M. Cavanagh, Ayo Afonja, Russell Binions, Metal oxide semi-conductor gas sensors in environmental monitoring, Sensors, 10 (6)Binions, R., Naik, A.J.T., Metal oxide semiconductor gas sensors in environmental monitoring (2013) Semiconductor Gas Sensors, pp. 433-466. , ElsevierSuematsu, K., Shin, Y., Ma, N., Oyama, T., Sasaki, M., Yuasa, M., Kida, T., Shimanoe, K., Pulse-driven micro gas sensor fitted with clustered pd/sno2 nanoparticles (2015) Analytical Chemistry, 87 (16), pp. 8407-8415Varghese, S., Varghese, S., Swaminathan, S., Singh, K., Mittal, V., Two-dimensional materials for sensing: Graphene and beyond (2015) Electronics, 4 (3), pp. 651-687(2002), pp. 275-278. , Jens Kehlet Nørskov, T. Bligaard, Ashildur Logadottir, S. Bahn, Lars Bruno Hansen, Mikkel Bollinger, H. Bengaard, Bjørk Hammer, Z. Sljivancanin, Manos Mavrikakis, Universality in heterogeneous catalysis, Journal of Catalysis 209 (2)(2009), Jens Kehlet Nørskov, Thomas Bligaard, Jan Rossmeisl, Claus Hviid Christensen, Towards the computational design of solid catalysts, Nature chemistry 1 (1) 37Leenaerts, O., Partoens, B., Peeters, F.M., (2008), Adsorption of H2 O, N H3, CO, N O2, and NO on graphene: A first-principles study Physical Review B – Condensed Matter and Materials Physics 77 (12) 1–6. doi: 10.1103/PhysRevB.77.125416(2014), Liangzhi Kou, Thomas Frauenheim, Changfeng Chen, Phosphorene as a superior gas sensor: Selective adsorption and distinct i – V response, Journal of Physical Chemistry Letters 5 (15) 2675–2681. doi: 10.1021/jz501188kCai, Y., Ke, Q., Zhang, G., Zhang, Y.-W., Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene (2015) The Journal of Physical Chemistry C, 119 (6), pp. 3102-3110(2017), Dongwei Ma, Benyuan Ma, Zhiwen Lu, Chaozheng He, Yanan Tang, Zhansheng Lu, Zongxian Yang, Interaction between H2O, N2, CO, NO, NO2 and N2O molecules and a defective WSe2 monolayer, Physical Chemistry Chemical Physics 19 (38) 26022–26033. doi: 10.1039/c7cp04351a(2017), Shengxue Yang, Chengbao Jiang, Su huai Wei, Gas sensing in 2D materials, Applied Physics Reviews 4 (2). doi: 10.1063/1.4983310(2013), Wenjing Yuan, Gaoquan Shi. 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ISSN 2040-3364. doi: 10.1039/C5NR03633JYang, W., Gan, L., Li, H., Zhai, T., Two-dimensional layered nanomaterials for gas-sensing applications (2016) Inorganic Chemistry Frontiers, 3 (4), pp. 433-451Bagheri, S., Mansouri, N., Aghaie, E., Phosphorene: A new competitor for graphene (2016) International Journal of Hydrogen Energy, 41 (7), pp. 4085-4095Ospina, D.A., Duque, C.A., Correa, J.D., Morell, E.S., Twisted bilayer blue phosphorene: A direct band gap semiconductor (2016) Superlattices and Microstructures, 97, pp. 562-568Zhao, T., He, C.Y., Ma, S.Y., Zhang, K.W., Peng, X.Y., Xie, G.F., Zhong, J.X., A new phase of phosphorus: the missed tricycle type red phosphorene (2015) Journal of Physics: Condensed Matter, 27 (26)(2016), pp. 18312-18322. , Sumandeep Kaur, Ashok Kumar, Sunita Srivastava, K. 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Sopiha, Clas Persson, Energy, phonon, and dynamic stability criteria of two-dimensional materials, ACS Applied Materials & Interfaces 11 (28)Zeng, B., Long, M., Dong, Y., Xiao, J., Zhang, S., Yi, Y., Gao, Y., Stress-sign-tunable poissons ratio in monolayer blue phosphorus oxide (2019) Journal of Physics: Condensed Matter, 31 (29)(2019), pp. 5340-5346. , Jia Lin Zhang, Songtao Zhao, Mykola Telychko, Shuo Sun, Xu Lian, Jie Su, Anton Tadich, Dongchen Qi, Jincheng Zhuang, Yue Zheng, Reversible oxidation of blue phosphorus monolayer on au (111), Nano Letters 19 (8)Sun, M., Wang, Z., Jin, J., Xiao, J., Dai, X., Long, M., Modulating the electronic properties and magnetism of bilayer phosphorene with small gas molecules adsorbing (2018) The Journal of Superconductivity and Novel Magnetism, 31 (8), pp. 2529-2537Applied Surface ScienceBlue phosphorene oxideElectronic propertiesGas adsorptionOptical propertiesCalculationsCarbon dioxideElectronic propertiesGas adsorptionGasesMoleculesOptical propertiesAdsorption energiesAmbient conditionsElectronic and optical propertiesEnergy of adsorptionFirst-principles studyGas sensing applicationsLow molecular weightPhysical adsorptionGas sensing electrodesSmall molecule gas adsorption onto blue phosphorene oxide layersArticleinfo:eu-repo/semantics/articlehttp://purl.org/coar/version/c_970fb48d4fbd8a85http://purl.org/coar/resource_type/c_6501http://purl.org/coar/resource_type/c_2df8fbb1Zuluaga-Hernandez, E.A., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, ColombiaFlórez, E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, ColombiaDorkis, L., Universidad Nacional de Colombia, Sede Medellín, Facultad de Minas, Departamento de Materiales y Minerales, Medellín, ColombiaMora-Ramos, M.E., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia, Centro de Investigación en Ciencias-IICBA, Universidad Autónoma del Estado de Morelos, Av. Universidad 1001, Cuernavaca, Morelos CP 62209, MexicoCorrea, J.D., Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombiahttp://purl.org/coar/access_right/c_16ecZuluaga-Hernandez E.A.Flórez E.Dorkis L.Mora-Ramos M.E.Correa J.D.11407/6013oai:repository.udem.edu.co:11407/60132021-02-05 09:58:46.084Repositorio Institucional Universidad de Medellinrepositorio@udem.edu.co

Small molecule gas adsorption onto blue phosphorene oxide layers

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