Abstract
Based on the density functional theory (DFT), we investigate the friction properties of inevitable oxidized black phosphorus (o-BP). o-BP with the weaker interlayer adhesion exhibits their great potential as a solid lubricant. At the zero load, the friction property of o-BP is adjusted by its oxidation degree. Expressly, ultra-low friction of P4O2 (50% oxidation, O : P = 2 : 4 = 50%) is obtained, which is attributed to the upper O atoms with lower sliding resistance in the O channel formed by lower layer O atoms. More attractive, we observe superlubricity behavior of o-BP at the critical load/distance due to the flattening potential energy surface (PES). The flattening PES is controlled by the electrostatic role for the high-load (P4O3, O : P = 3 : 4 = 75%), and by the electrostatic and dispersion roles for the low-load (P4O2). Distinctly, the transform from ultra-low friction to superlubricity state of black phosphorus (BP) can be achieved by critical oxidation and load, which shows an important significance in engineering application. In addition, negative friction behavior of o-BP is a general phenomenon (Z > Zmin, Zmin is the interlayer distances between the outermost P atoms of minimum load.), while its surface-surface model is different from the fold mechanism of the tip-surface model (Z0 < Z < Zmin, Z0 is the interlayer distances between the outermost P atoms of equilibrium state.). Thus, this phenomenon cannot be captured due to the jump effect with instability of the atomic force microscopy (AFM) (Z > Zmin). In summary, o-BP improves the friction performance and reduces the application limitation, comparing to graphene (Gr), MoS2, and their oxides.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
Dašić P, Franek F, Assenova E, Radovanović M. International standardization and organizations in the field of tribology. Ind Lubr Tribol 55(6): 287–291 (2003)
Jost H P. Tribology micro & macro economics: A road to economic savings. Tribol Lubr Technol 61(10): 18–22 (2005)
Xia Y Q, Xu X C, Feng X, Chen G X. Leaf-surface wax of desert plants as a potential lubricant additive. Friction 3(3): 208–213 (2015)
Chen M, Briscoe W H, Armes S P, Klein J. Lubrication at physiological pressures by polyzwitterionic brushes. Science 323(5922): 1698–1701 (2009)
Chen M, Kato K, Adachi K. Friction and wear of self-mated SiC and Si3N4 sliding in water. Wear 250(1–12): 246–255 (2001)
Matta C, Joly-Pottuz L, de Barros Bouchet M I, Martin J M, Kano M, Zhang Q, Goddard W A. Superlubricity and tribochemistry of polyhydric alcohols. Phys Rev B 78(8): 085436 (2008)
Deng M M, Zhang C H, Li J J, Ma L R, Luo J B. Hydrodynamic effect on the superlubricity of phosphoric acid between ceramic and sapphire. Friction 2(2): 173–181 (2014)
Donnet C, Erdemir A. Historical developments and new trends in tribological and solid lubricant coatings. Surf Coat Technol 180–181: 76–84 (2004)
Roberts E W. Thin solid lubricant films in space. Tribol Int 23(2): 95–104 (1990)
Roberts E W. Space tribology: Its role in spacecraft mechanisms. J Phys D Appl Phys 45(50): 503001 (2012)
Sinclair R C, Suter J L, Coveney P V. Graphene-graphene interactions: Friction, superlubricity, and exfoliation. Adv Mater 30(13): e1705791 (2018)
Song I, Park C, Choi H C. Synthesis and properties of molybdenum disulphide: From bulk to atomic layers. RSC Adv 5(10): 7495–7514 (2015)
Vilhena J G, Pimentel C, Pedraz P, Luo F, Serena P A, Pina C M, Gnecco E, Pérez R. Atomic-scale sliding friction on graphene in water. ACS Nano 10(4): 4288–4293 (2016)
Donnet C, Martin J M, Le Mogne T, Belin M. Super-low friction of MoS2 coatings in various environments. Tribol Int 29(2): 123–128 (1996)
Wang L F, Ma T B, Hu Y Z, Wang H. Atomic-scale friction in graphene oxide: An interfacial interaction perspective from first-principles calculations. Phys Rev B 86(12): 125436 (2012)
Byun I S, Yoon D, Choi J S, Hwang I, Lee D H, Lee M J, Kawai T, Son Y W, Jia Q X, Cheong H, et al. Nanoscale lithography on monolayer graphene using hydrogenation and oxidation. ACS Nano 5(8): 6417–6424 (2011)
Zhang Y W, Chen X Z, Arramel, Augustine K B, Zhang P, Jiang J Z, Wu Q, Li N. Atomic-scale superlubricity in Ti2CO2@MoS2 layered heterojunctions interface: A first principles calculation study. ACS Omega 6(13): 9013–9019 (2021)
Wu M H, Fu H H, Zhou L, Yao K L, Zeng X C. Nine new phosphorene polymorphs with non-honeycomb structures: A much extended family. Nano Lett 15(5): 3557–3562 (2015)
Service R F. Beyond graphene. Science 348(6234): 490–492 (2015)
Bai L C, Liu B, Srikanth N, Tian Y, Zhou K. Nano-friction behavior of phosphorene. Nanotechnology 28(35): 355704 (2017)
Losi G, Restuccia P, Righi M C. Superlubricity in phosphorene identified by means of ab initio calculations. 2D Mater 7(2): 025033 (2020)
Walia S, Balendhran S, Ahmed T, Singh M, El-Badawi C, Brennan M D, Weerathunge P, Karim M N, Rahman F, Rassell A, et al. Ambient protection of few-layer black phosphorus via sequestration of reactive oxygen species. Adv Mater 29(27): 1700152 (2017)
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 Inter 7(27): 14557–14562 (2015)
Zhou Q H, Chen Q, Tong Y L, Wang J L. Light-induced ambient degradation of few-layer black phosphorus: Mechanism and protection. Angew Chem Int Ed 55(38): 11437–11441 (2016)
Ren X Y, Yang X, Xie G X, He F, Wang R, Zhang C H, Guo D, Luo J B. Superlubricity under ultrahigh contact pressure enabled by partially oxidized black phosphorus nanosheets. Npj 2D Mater Appl 5: 44 (2021)
Liu Y F, Li J F, Li J J, Yi S, Ge X Y, Zhang X, Luo J B. Shear-induced interfacial structural conversion triggers macroscale superlubricity: From black phosphorus nanoflakes to phosphorus oxide. ACS Appl Mater Inter 13(27): 31947–31956 (2021)
Wu S, He F, Xie G X, Bian Z L, Luo J B, Wen S Z. Black phosphorus: Degradation favors lubrication. Nano Lett 18(9): 5618–5627 (2018)
Wu S, He F, Xie G X, Bian Z L, Ren Y L, Liu X Y, Yang H J, Guo D, Zhang L, Wen S Z, et al. Super-slippery degraded black phosphorus/silicon dioxide interface. ACS Appl Mater Inter 12(6): 7717–7726 (2020)
Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C. First principles methods using CASTEP. Z Krist-Cryst Mater 220(5–6): 567–570 (2005)
Kohn W, Sham L J. Self-consistent equations including exchange and correlation effects. Phys Rev 140(4A): A1133–A1138 (1965)
Perdew J P, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 77(18): 3865–3868 (1996)
Tkatchenko A, Scheffler M. Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data. Phys Rev Lett 102(7): 073005 (2009)
Zhao B, Shang C, Qi N, Chen Z Y, Chen Z Q. Stability of defects in monolayer MoS2 and their interaction with O2 molecule: A first-principles study. Appl Surf Sci 412: 385–393 (2017)
Li Q, Su F H, Tang G B, Xu X, Chen Y J, Sun J F. Atomic-scale friction of black phosphorus from first-principles calculations: Insensitivity of friction under the high-load. Tribol Int 172: 107590 (2022)
Mate C M, McClelland G M, Erlandsson R, Chiang S. Atomic-scale friction of a tungsten tip on a graphite surface. Phys Rev Lett 59(17): 1942–1945 (1987)
Zhong W, Tománek D. First-principles theory of atomic-scale friction. Phys Rev Lett 64(25): 3054–3057 (1990)
Sun J H, Zhang Y N, Feng Y Q, Lu Z B, Xue Q J, Du S Y, Wang L P. How vertical compression triggers lateral interlayer slide for metallic molybdenum disulfide? Tribol Lett 66(1): 21 (2018)
Ziletti A, Carvalho A, Campbell D K, Coker D F, Castro Neto A H. Oxygen defects in phosphorene. Phys Rev Lett 114(4): 046801 (2015)
Koenig S P, Doganov R A, Schmidt H, Castro Neto A H, Özyilmaz B. Electric field effect in ultrathin black phosphorus. Appl Phys Lett 104(10): 103106 (2014)
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 14(8): 826–832 (2015)
Peng X H, Wei Q. Chemical scissors cut phosphorene nanostructures. Mater Res Express 1(4): 045041 (2014)
Brent J R, Savjani N, Lewis E A, Haigh S J, Lewis D J, O’Brien P. Production of few-layer phosphorene by liquid exfoliation of black phosphorus. Chem Commun 50(87): 13338–13341 (2014)
Wang G X, Pandey R, Karna S P. Effects of extrinsic point defects in phosphorene: B, C, N, O, and F adatoms. Appl Phys Lett 106(17): 173104 (2015)
Wang G X, Pandey R, Karna S P. Phosphorene oxide: Stability and electronic properties of a novel two-dimensional material. Nanoscale 7(2): 524–531 (2015)
Yan J A, Chou M Y. Oxidation functional groups on graphene: Structural and electronic properties. Phys Rev B 82(12): 125403 (2010)
Wang C Q, Li H S, Zhang Y S, Sun Q, Jia Y. Effect of strain on atomic-scale friction in layered MoS2. Tribol Int 77: 211–217 (2014)
Fujisawa S, Kishi E, Sugawara Y, Morita S. Atomic-scale friction observed with a two-dimensional frictional-force microscope. Phys Rev B 51(12): 7849–7857 (1995)
Cui Z Y, Xie G X, He F, Wang W Q, Guo D, Wang W. Atomic-scale friction of black phosphorus: Effect of thickness and anisotropic behavior. Adv Mater Interfaces 4(23): 1700998 (2017)
Righi M C, Ferrario M. Pressure induced friction collapse of rare gas boundary layers sliding over metal surfaces. Phys Rev Lett 99(17): 176101 (2007)
Tang W, Sanville E, Henkelman G. A grid-based Bader analysis algorithm without lattice bias. J Phys Condens Matter 21(8): 084204 (2009)
Liang T, Sawyer W G, Perry S S, Sinnott S B, Phillpot S R. First-principles determination of static potential energy surfaces for atomic friction in MoS2 and MoO3. Phys Rev B 77(10): 104105 (2008)
Sun J H, Zhang Y N, Lu Z B, Li Q Y, Xue Q J, Du S Y, Pu J B, Wang L P. Superlubricity enabled by pressure-induced friction collapse. J Phys Chem Lett 9(10): 2554–2559 (2018)
Grimme S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J Comput Chem 27(15): 1787–1799 (2006)
Deng Z, Smolyanitsky A, Li Q Y, Feng X Q, Cannara R J. Adhesion-dependent negative friction coefficient on chemically modified graphite at the nanoscale. Nat Mater 11(12): 1032–1037 (2012)
Liu B T, Wang J, Zhao S J, Qu C Y, Liu Y, Ma L R, Zhang Z H, Liu K H, Zheng Q S, Ma M. Negative friction coefficient in microscale graphite/mica layered heterojunctions. Sci Adv 6(16): eaaz6787 (2020)
Lee C G, Li Q Y, Kalb W, Liu X Z, Berger H, Carpick R W, Hone J. Frictional characteristics of atomically thin sheets. Science 328(5974): 76–80 (2010)
Cappella B, Dietler G. Force-distance curves by atomic force microscopy. Surf Sci Rep 34(1–3): 1–3, 5–104 (1999)
Sun J H, Zhang Y N, Lu Z B, Xue Q J, Wang L P. Attraction induced frictionless sliding of rare gas monolayer on metallic surfaces: An efficient strategy for superlubricity. Phys Chem Chem Phys 19: 11026–11031 (2017)
Acknowledgements
The authors were grateful to the financial support from the National Natural Science Foundation of China (52175168), the Natural Science Foundation of Guangdong Province (2021A1515012266), China, and Guangdong Basic and Applied Basic Research Foundation (2022A1515010513), China.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
The authors have no competing interests to declare that are relevant to the content of this article.
Additional information
Fenghua SU. He received his Ph.D. degree from Lanzhou Institute of Chemical Physics, Chinese Academy of Sciences in 2007. He joined School of Mechanical & Automotive Engineering, South China University of Technology from 2007. His current position is a professor of South China University of Technology. At present, his research areas cover the application of the advanced materials in tribology, interfacial phenomenon of mechanical components, and advanced manufacturing technology of functional surfaces and coatings. He has published more than 80 SCI papers in various reputed journals such as Nano Letters, Small, ACS Applied Materials & Interfaces, and Friction. The published papers have been cited over 2,000 times by other decent SCI publications in the past a few years.
Qiang LI. He received his bachelor’s degree in School of Materials Science and Engineering, Lanzhou Jiaotong University, China, in 2015. After then, he has obtained his master’s degree in School of Materials Science and Engineering, Lanzhou Jiaotong University, China, in 2019. Recently, he is a Ph.D. student in School of Mechanical & Automotive Engineering, South China University of Technology. His research interests include corrosion and nanotribology in first-principles calculation.
Electronic Supplementary Material
Rights and permissions
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution, and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.
The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.
To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.
About this article
Cite this article
Li, Q., Su, F., Chen, Y. et al. From ultra-low friction to superlubricity state of black phosphorus: Enabled by the critical oxidation and load. Friction 11, 1829–1844 (2023). https://doi.org/10.1007/s40544-022-0699-1
Received:
Revised:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s40544-022-0699-1