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Nano Research 2016, 9(9): 2598-2605 https://doi.org/10.1007/s12274-016-1146-2
Research Article | Issue | Published: 04 July 2016

Unusually strong lateral interaction in the CO overlayer in phosphorene-based systems

Show Author's Information Antonio Politano1( ),  Miriam Serena Vitiello2,  Leonardo Viti2,  Jin Hu3,  Zhiqiang Mao3,  Jiang Wei3,  Gennaro Chiarello1,  Danil W. Boukhvalov4,5
Department of PhysicsUniversity of Calabria, via ponte Bucci, 31/C87036Rende (CS), Italy
Istituto Nanoscienze–CNR and Scuola Normale Superiore Piazza San Silvestro 12NEST, Pisa, I-56127Italy
Department of Physics and Engineering PhysicsTulane UniversityNew OrleansLA70118USA
Department of Chemistry, Hanyang University17 Haengdang-dong, Seongdong-gu, Seoul, 133-791Republic of Korea
Theoretical Physics and Applied Mathematics DepartmentUral Federal UniversityMira Street 19620002Ekaterinburg, Russia
Keywords:
density functional theory, carbon monoxide, phosphorene, vibrational spectroscopy
Cite this article:
Politano A, Vitiello MS, Viti L, et al. Unusually strong lateral interaction in the CO overlayer in phosphorene-based systems. Nano Research, 2016, 9(9): 2598-2605. https://doi.org/10.1007/s12274-016-1146-2
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Abstract Full text About this article

By means of vibrational spectroscopy and density functional theory (DFT), we investigate CO adsorption on phosphorene-based systems. We find stable CO adsorption at room temperature on both phosphorene and bulk black phosphorus. The adsorption energy and vibrational spectrum are calculated for several possible configurations of the CO overlayer. We find that the vibrational spectrum is characterized by two different C–O stretching energies. The experimental data are in good agreement with the prediction of the DFT model and reveal the unusual C–O vibrational band at 165–180 meV, activated by the lateral interactions in the CO overlayer.


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About this article

Unusually strong lateral interaction in the CO overlayer in phosphorene-based systems

Show Author's information Antonio Politano1( ), Miriam Serena Vitiello2, Leonardo Viti2, Jin Hu3, Zhiqiang Mao3, Jiang Wei3, Gennaro Chiarello1, Danil W. Boukhvalov4,5
Department of PhysicsUniversity of Calabria, via ponte Bucci, 31/C87036Rende (CS), Italy
Istituto Nanoscienze–CNR and Scuola Normale Superiore Piazza San Silvestro 12NEST, Pisa, I-56127Italy
Department of Physics and Engineering PhysicsTulane UniversityNew OrleansLA70118USA
Department of Chemistry, Hanyang University17 Haengdang-dong, Seongdong-gu, Seoul, 133-791Republic of Korea
Theoretical Physics and Applied Mathematics DepartmentUral Federal UniversityMira Street 19620002Ekaterinburg, Russia

Abstract

By means of vibrational spectroscopy and density functional theory (DFT), we investigate CO adsorption on phosphorene-based systems. We find stable CO adsorption at room temperature on both phosphorene and bulk black phosphorus. The adsorption energy and vibrational spectrum are calculated for several possible configurations of the CO overlayer. We find that the vibrational spectrum is characterized by two different C–O stretching energies. The experimental data are in good agreement with the prediction of the DFT model and reveal the unusual C–O vibrational band at 165–180 meV, activated by the lateral interactions in the CO overlayer.

Keywords: density functional theory, carbon monoxide, phosphorene, vibrational spectroscopy

References(30)

1

Wang, Y. L.; Cong, C. X.; Fei, R. X.; Yang, W. H.; Chen, Y.; Cao, B. C.; Yang, L.; Yu, T. Remarkable anisotropic phonon response in uniaxially strained few-layer black phosphorus. Nano Res. 2015, 8, 3944-3953.
DOI Google Scholar
2

Zhu, W. N.; Yogeesh, M. N.; Yang, S. X.; Aldave, S. H.; Kim, J. -S.; Sonde, S.; Tao, L.; Lu, N. S.; Akinwande, D. Flexible black phosphorus ambipolar transistors, circuits and AM demodulator. Nano Lett. 2015, 15, 1883-1890.
DOI Google Scholar
3

Wang, C. -X.; Zhang, C.; Jiang, J. -W.; Park, H. S.; Rabczuk, T. Mechanical strain effects on black phosphorus nanoresonators. Nanoscale 2016, 8, 901-905.
DOI Google Scholar
4

Viti, L.; Hu, J.; Coquillat, D.; Knap, W.; Tredicucci, A.; Politano, A.; Vitiello, M. S. Black phosphorus terahertz photodetectors. Adv. Mater. 2015, 27, 5567-5572.
DOI Google Scholar
5

Feng, Q.; Yan, F. G.; Luo, W. G.; Wang, K. Y. Charge trap memory based on few-layer black phosphorus. Nanoscale 2016, 8, 2686-2692.
DOI Google Scholar
6

Zhang, X.; Xie, H. M.; Liu, Z. D.; Tan, C. L.; Luo, Z. M.; Li, H.; Lin, J. D.; Sun, L. Q.; Chen, W.; Xu, Z. C. et al. Black phosphorus quantum dots. Angew. Chem., Int. Ed. 2015, 54, 3653-3657.
DOI Google Scholar
7

Gillgren, N.; Wickramaratne, D.; Shi, Y. M.; Espiritu, T.; Yang, J. W.; Hu, J.; Wei, J.; Liu, X.; Mao, Z. Q.; Watanabe, K. et al. Gate tunable quantum oscillations in air-stable and high mobility few-layer phosphorene heterostructures. 2D Mater. 2015, 2, 011001.
DOI Google Scholar
8

Island, J. O.; Steele, G. A.; van der Zant, H. S. J.; Castellanos-Gomez, A. Environmental instability of few- layer black phosphorus. 2D Mater. 2015, 2, 011002.
DOI Google Scholar
9

Wood, J. D.; Wells, S. A.; Jariwala, D.; Chen, K. -S.; Cho, E.; Sangwan, V. K.; Liu, X. L.; Lauhon, L. J.; Marks, T. J.; Hersam, M. C. Effective passivation of exfoliated black phosphorus transistors against ambient degradation. Nano Lett. 2014, 14, 6964-6970.
DOI Google Scholar
10

Sa, B. S.; Li, Y. -L.; Qi, J. S.; Ahuja, R.; Sun, Z. M. Strain engineering for phosphorene: The potential application as a photocatalyst. J. Phys. Chem. C 2014, 118, 26560-26568.
DOI Google Scholar
11

Ray, S. J. First-principles study of MoS2, phosphorene and graphene based single electron transistor for gas sensing applications. Sens. Actuators B: Chem. 2016, 222, 492-498.
DOI Google Scholar
12

Kou, L. Z.; Frauenheim, T.; Chen, C. F. Phosphorene as a superior gas sensor: Selective adsorption and distinct I-V response. J. Phys. Chem. Lett. 2014, 5, 2675-2681.
DOI Google Scholar
13

Wang, G. X.; Pandey, R.; Karna, S. P. Phosphorene oxide: Stability and electronic properties of a novel two-dimensional material. Nanoscale 2015, 7, 524-531.
DOI Google Scholar
14

Edmonds, M. T.; Tadich, A.; Carvalho, A.; Ziletti, A.; O*Donnell, K. M.; Koenig, S. P.; Coker, D. F.; Özyilmaz, B.; Neto, A. H. C.; Fuhrer, M. S. Creating a stable oxide at the surface of black phosphorus. ACS Appl. Mater. Interfaces 2015, 7, 14557-14562.
DOI Google Scholar
15

Favron, A.; Gaufrès, E.; Fossard, F.; Phaneuf-L*Heureux, A. -L.; Tang, N. Y. W.; Lévesque, P. L.; Loiseau, A.; Leonelli, R.; Francoeur, S.; Martel, R. Photooxidation and quantum confinement effects in exfoliated black phosphorus. Nat. Mater. 2015, 14, 826-832.
DOI Google Scholar
16

Cai, Y. Q.; Ke, Q. Q.; Zhang, G.; Zhang, Y. -W. Energetics, charge transfer, and magnetism of small molecules physisorbed on phosphorene. J. Phys. Chem. C 2015, 119, 3102-3110.
DOI Google Scholar
17

Puschmann, F. F.; Stein, D.; Heift, D.; Hendriksen, C.; Gal, Z. A.; Grützmacher, H. -F.; Grützmacher, H. Phosphination of carbon monoxide: A simple synthesis of sodium phosphaethynolate (NaOCP). Angew. Chem., Int. Ed. 2011, 50, 8420-8423.
DOI Google Scholar
18

Politano, A.; Chiarello, G. Vibrational investigation of catalyst surfaces: Change of the adsorption site of CO molecules upon coadsorption. J. Phys. Chem. C 2011, 115, 13541-13553.
DOI Google Scholar
19

Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I. et al. QUANTUM ESPRESSO: A modular and open-source software project for quantum simulations of materials. J. Phys. : Condens. Mat 2009, 21, 395502.
DOI Google Scholar
20

Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865-3868.
DOI Google Scholar
21

Barone, V.; Casarin, M.; Forrer, D.; Pavone, M.; Sambi, M.; Vittadini, A. Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. J. Comput. Chem. 2009, 30, 934-939.
DOI Google Scholar
22

Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41, 7892-7895.
DOI Google Scholar
23

Monkhorst, H. J.; Pack, J. D. Special points for Brillouin- zone integrations. Phys. Rev. B 1976, 13, 5188-5192.
DOI Google Scholar
24

Boukhvalov, D. W.; Rudenko, A. N.; Prishchenko, D. A.; Mazurenko, V. G.; Katsnelson, M. I. Chemical modifications and stability of phosphorene with impurities: A first principles study. Phys. Chem. Chem. Phys. 2015, 17, 15209-15217.
DOI Google Scholar
25

Stroppa, A.; Termentzidis, K.; Paier, J.; Kresse, G.; Hafner, J. CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set. Phys. Rev. B 2007, 76, 195440.
DOI Google Scholar
26

Sterrer, M.; Yulikov, M.; Risse, T.; Freund, H. -J.; Carrasco, J.; Illas, F.; Di Valentin, C.; Giordano, L.; Pacchioni, G. When the reporter induces the effect: Unusual IR spectra of CO on Au1/MgO(001)/Mo(001). Angew. Chem., Int. Ed. 2006, 45, 2633-2635.
DOI Google Scholar
27

Cui, S. M.; Pu, H. H.; Wells, S. A.; Wen, Z. H.; Mao, S.; Chang, J. B.; Hersam, M. C.; Chen, J. H. Ultrahigh sensitivity and layer-dependent sensing performance of phosphorene-based gas sensors. Nat. Commun. 2015, 6, 8632.
DOI Google Scholar
28

Politano, A.; Chiarello, G.; Benedek, G.; Chulkov, E. V.; Echenique, P. M. Vibrational spectroscopy and theory of alkali metal adsorption and co-adsorption on single-crystal surfaces. Surf. Sci. Rep. 2013, 68, 305-389.
DOI Google Scholar
29

Heikkinen, O.; Pinto, H.; Sinha, G.; Hämäläinen, S. K.; Sainio, J.; Öberg, S.; Briddon, P. R.; Foster, A. S.; Lahtinen, J. Characterization of a hexagonal phosphorus adlayer on platinum (111). J. Phys. Chem. C 2015, 119, 12291-12297.
DOI Google Scholar
30

Peng, X. H.; Wei, Q. Chemical scissors cut phosphorene nanostructures. Mater. Res. Express 2014, 1, 045041.
DOI Google Scholar
Publication history
Copyright
Acknowledgements

Publication history

Received: 06 March 2016
Revised: 30 April 2016
Accepted: 12 May 2016
Published: 04 July 2016
Issue date: September 2016

Copyright

© Tsinghua University Press and Springer‐Verlag Berlin Heidelberg 2016

Acknowledgements

Acknowledgements

A. P. and G. C. thank Vito Fabio for technical support. The work at Tulane is supported by the US Department of Energy under grant DE-SC0014208 (support for single crystal growth and structure characterization).

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