Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications

Jia-Ping Wu; Bao-Hui Li; Qiang Wang

doi:10.1007/s10118-022-2677-5

Your Location：

Home >

Browse articles >

Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications

RESEARCH ARTICLE | Updated：2022-03-28

- Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications
- Chinese Journal of Polymer Science Vol. 40, Issue 4, Pages: 413-420(2022)
- Affiliations：
  
  a.School of Physics, Nankai University, Tianjin 300071, China
  b.Department of Chemical and Biological Engineering, Colorado State University, Fort Collins CO 80523-1370, USA
- Author bio：
  
  baohui@nankai.edu.cn (B.L.)
  q.wang@colostate.edu (Q.W.)
- Funds：
- DOI：10.1007/s10118-022-2677-5
  CLC：
Scan for full text
Jia-Ping Wu, Bao-Hui Li, Qiang Wang. Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications. [J]. Chinese Journal of Polymer Science 40(4):413-420(2022)
DOI：

Jia-Ping Wu, Bao-Hui Li, Qiang Wang. Designing a New Lattice Model to Simulate Low-molecular-weight Block Copolymers for Nanolithographic Applications. [J]. Chinese Journal of Polymer Science 40(4):413-420(2022) DOI： 10.1007/s10118-022-2677-5.

摘要

Abstract

A new lattice model is designed to be suitable for simulating low-molecular-weight block copolymer (BCP) melts currently used in experiments to achieve sub-10 nm domain sizes (,i.e., having an invariant degree of polymerization between 10,2, and 10,3,). It gives an isothermal compressibility comparable to real polymers such as polystyrene and poly(methyl methacrylate), high Monte Carlo simulation efficiency, and the fluctuation effects important for the low-molecular-weight BCPs. With its high lattice coordination number, the model can also be readily used for branched chains such as star BCPs.

关键词

Keywords

Lattice modelBlock copolymersFluctuations

references

International Technology Roadmap for Semiconductors (ITRS) 2.0. http://www.itrs2.net/

Leibler, L . Theory of microphase separation in block copolymers . Macromolecules , 1980 . 13 1602 -1617 . DOI:10.1021/ma60078a047http://doi.org/10.1021/ma60078a047 .

Wan, L.; Ruiz, R.; Gao, H.; Patel, K. C.; Albrecht, T . R.; Yin, J.; Kim, J.; Cao, Y.; Lin, G. The limits of lamellae-forming PS-b-PMMA block copolymers for lithography . ACS Nano , 2015 . 9 7506 -7514 . DOI:10.1021/acsnano.5b02613http://doi.org/10.1021/acsnano.5b02613 .

Kennemur, J. G.; Hillmyer, M. A.; Bates, F. S . Synthesis, thermodynamics, and dynamics of poly (4-tert-butylstyrene-b-methyl methacrylate) . Macromolecules , 2012 . 45 7228 -7236 . DOI:10.1021/ma301047yhttp://doi.org/10.1021/ma301047y .

Kennemur, J. G.; Yao, L.; Bates, F. S.; Hillmyer, M. A . Sub-5 nm domains in ordered poly(cyclohexylethylene)-block-poly(methyl methacrylate) block polymers for lithography . Macromolecules , 2014 . 47 1411 -1418 . DOI:10.1021/ma4020164http://doi.org/10.1021/ma4020164 .

Sweat, D. P.; Kim, M.; Larson, S. R.; Choi, J. W.; Choo, Y.; Osuji, C. O.; Gopalan, P . Rational design of a block copolymer with a high interaction parameter . Macromolecules , 2014 . 47 6687 -6696 . DOI:10.1021/ma501597ghttp://doi.org/10.1021/ma501597g .

Luo, Y.; Montarnal, D.; Kim, S.; Shi, W.; Barteau, K. P.; Pester, C. W.; Hustad, P. D.; Christianson, M. D.; Fredrickson, G. H.; Kramer, E. J . Poly(dimethylsiloxane-b-methyl methacrylate): a promising candidate for sub-10 nm patterning . Macromolecules , 2015 . 48 3422 -3430 . DOI:10.1021/acs.macromol.5b00518http://doi.org/10.1021/acs.macromol.5b00518 .

Jeong, G.; Yu, D. M.; Mapas, J. K. D.; Sun, Z.; Rzayev, J.; Russell, T. P. Realizing 5 . 4 nm full pitch lamellar microdomains by a solid-state transformation . Macromolecules , 2017 . 50 7148 -7154 . DOI:10.1021/acs.macromol.7b01443http://doi.org/10.1021/acs.macromol.7b01443 .

Kwak, J.; Mishra, A. K.; Lee, J.; Lee, K. S.; Choi, C.; Maiti, S.; Kim, M.; Kim, J. K . Fabrication of sub-3 nm feature size based on block copolymer self-assembly for next-generation nanolithography . Macromolecules , 2017 . 50 6813 -6818 . DOI:10.1021/acs.macromol.7b00945http://doi.org/10.1021/acs.macromol.7b00945 .

Albert, J. N.; Epps III, T. H . Self-assembly of block copolymer thin films . Materials Today , 2010 . 13 24 -33. .

Fredrickson, G. H.; Helfand, E.; Bates, F. S.; Leibler, L . Microphase separation in block copolymer: recent developments . Springer Series Chem. , 1989 . 51 13 -19. .

Bates, C. M.; Maher, M. J.; Janes, D. W.; Ellison, C. J.; Willson, C. G . Block copolymer lithography . Macromolecules , 2014 . 47 2 -12 . DOI:10.1021/ma401762nhttp://doi.org/10.1021/ma401762n .

Matsen, M. W.; Thompson, R . Equilibrium behavior of symmetric ABA triblock copolymer melts . J. Chem. Phys. , 1999 . 111 7139 -7146 . DOI:10.1063/1.480006http://doi.org/10.1063/1.480006 .

Spontak, R. J.; Smith, S. D . Perfectly-alternating linear (AB)n multiblock copolymers: effect of molecular design on morphology and properties . J. Polym. Sci., Part B: Polym. Phys. , 2001 . 39 947 -955. .

Zhu, Y.; Gido, S . P.; Moshakou, M.; Iatrou, H.; Hadjichristidis, N.; Park, S.; Chang, T. Effect of junction point functionality on the lamellar spacing of symmetric (PS)n (PI)n miktoarm star block copolymers . Macromolecules , 2003 . 36 5719 -5724 . DOI:10.1021/ma030254fhttp://doi.org/10.1021/ma030254f .

Zhang, G.; Fan, Z.; Yang, Y.; Qiu, F . Phase behaviors of cyclic diblock copolymers . J. Chem. Phys. , 2011 . 135 174902 DOI:10.1063/1.3657437http://doi.org/10.1063/1.3657437 .

Zhang, J.; Wu, J.; Jiang, R.; Wang, Z.; Yin, Y.; Li, B.; Wang, Q . Lattice self-consistent field calculations of confined symmetric block copolymers of various chain architectures . Soft Matter , 2020 . 16 4311 -4323 . DOI:10.1039/D0SM00293Chttp://doi.org/10.1039/D0SM00293C .

Shi, W.; Tateishi, Y.; Li, W.; Hawker, C. J.; Fredrickson, G. H.; Kramer, E. J . Producing small domain features using miktoarm block copolymers with large interaction parameters . ACS Macro Lett. , 2015 . 4 1287 -1292 . DOI:10.1021/acsmacrolett.5b00712http://doi.org/10.1021/acsmacrolett.5b00712 .

Gartner III, T. E.; Kubo, T.; Seo, Y.; Tansky, M.; Hall, L. M.; Sumerlin, B. S.; Epps III, T. H . Domain spacing and composition profile behavior in salt-doped cyclic vs linear block polymer thin films: a joint experimental and simulation study . Macromolecules , 2017 . 50 7169 -7176 . DOI:10.1021/acs.macromol.7b01338http://doi.org/10.1021/acs.macromol.7b01338 .

Zong, J.; Wang, Q . Fluctuation/correlation effects in symmetric diblock copolymers: on the order-disorder transition . J. Chem. Phys. , 2013 . 139 124907 DOI:10.1063/1.4821815http://doi.org/10.1063/1.4821815 .

Dai, K. H.; Norton, L. J.; Kramer, E. J . Equilibrium segment density distribution of a diblock copolymer segregated to the polymer/polymer interface . Macromolecules , 1994 . 27 1949 -1956 . DOI:10.1021/ma00085a045http://doi.org/10.1021/ma00085a045 .

Fetters, L.; Lohse, D.; Richter, D.; Witten, T.; Zirkel, A . Connection between polymer molecular weight, density, chain dimensions, and melt viscoelastic properties . Macromolecules , 1994 . 27 4639 -4647 . DOI:10.1021/ma00095a001http://doi.org/10.1021/ma00095a001 .

Cochran, E. W.; Bates, F. S . Thermodynamic behavior of poly(cyclohexylethylene) in polyolefin diblock copolymers . Macromolecules , 2002 . 35 7368 -7374 . DOI:10.1021/ma020227+http://doi.org/10.1021/ma020227+ .

Carmesin, I.; Kremer, K . The bond fluctuation method: a new effective algorithm for the dynamics of polymers in all spatial dimensions . Macromolecules , 1988 . 21 2819 -2823 . DOI:10.1021/ma00187a030http://doi.org/10.1021/ma00187a030 .

Deutsch, H.; Binder, K . Interdiffusion and self-diffusion in polymer mixtures: a Monte Carlo study . J. Chem. Phys. , 1991 . 94 2294 -2304 . DOI:10.1063/1.459901http://doi.org/10.1063/1.459901 .

Larson, R . Monte Carlo lattice simulation of amphiphilic systems in two and three dimensions . J. Chem. Phys. , 1988 . 89 1642 -1650 . DOI:10.1063/1.455110http://doi.org/10.1063/1.455110 .

Pakula, T. Cooperative relaxations in condensed macromolecular systems. 1 . A model for computer simulation . Macromolecules , 1987 . 20 679 -682 . DOI:10.1021/ma00169a036http://doi.org/10.1021/ma00169a036 .

Shaffer, J. S . Effects of chain topology on polymer dynamics: bulk melts . J. Chem. Phys. , 1994 . 101 4205 -4213 . DOI:10.1063/1.467470http://doi.org/10.1063/1.467470 .

Wang, Q . Studying soft matter with “soft” potentials: fast lattice Monte Carlo simulations and corresponding lattice self-consistent field calculations . Soft Matter , 2009 . 5 4564 -4567 . DOI:10.1039/b909078ahttp://doi.org/10.1039/b909078a .

Reiter, J.; Edling, T.; Pakula, T . Monte Carlo simulation of lattice models for macromolecules at high densities . J. Chem. Phys. , 1990 . 93 837 -844 . DOI:10.1063/1.459453http://doi.org/10.1063/1.459453 .

Metropolis, N.; Rosenbluth, A. W.; Rosenbluth, M. N.; Teller, A. H.; Teller, E . Equation of state calculations by fast computing machines . J. Chem. Phys. , 1953 . 21 1087 -1092 . DOI:10.1063/1.1699114http://doi.org/10.1063/1.1699114 .

Jacucci, G.; Rahman, A . Comparing the efficiency of metropolis Monte Carlo and molecular-dynamics methods for configuration space sampling . Il Nuovo Cimento D , 1984 . 4 341 -356 . DOI:10.1007/BF02451293http://doi.org/10.1007/BF02451293 .

Hubbard, J . Calculation of partition functions . Phys. Rev. Lett. , 1959 . 3 77 DOI:10.1103/PhysRevLett.3.77http://doi.org/10.1103/PhysRevLett.3.77 .

. Fredrickson, G. The equilibrium theory of inhomogeneous polymers. Oxford University Press on Demand: 2006.

. Vetterling, W. T.; Press, W. H.; Teukolsky, S. A.; Flannery, B. P. Numerical Recipes Example Book (C++): The Art of Scientific Computing. Cambridge University Press: 2002.

Mark, J. E. Physical properties of polymers handbook. New York: Springer: 2007; Vol. 1076.

Schelten, J.; Ballard, D.; Wignall, G.; Longman, G.; Schmatz, W . Small-angle neutron scattering studies of molten and crystalline polyethylene . Polymer , 1976 . 17 751 -757 . DOI:10.1016/0032-3861(76)90028-8http://doi.org/10.1016/0032-3861(76)90028-8 .

Wang, Q.; Yan, Q.; Nealey, P. F.; de Pablo, J. J . Monte Carlo simulations of diblock copolymer thin films confined between two homogeneous surfaces . J. Chem. Phys. , 2000 . 112 450 -464 . DOI:10.1063/1.480639http://doi.org/10.1063/1.480639 .

Wang, Q.; Nealey, P. F.; de Pablo, J. J . Lamellar structures of symmetric diblock copolymers: Comparisons between lattice Monte Carlo simulations and self-consistent mean-field calculations . Macromolecules , 2002 . 35 9563 -9573 . DOI:10.1021/ma0203905http://doi.org/10.1021/ma0203905 .

Zimm, B. H.; Stockmayer, W. H . The dimensions of chain molecules containing branches and rings . J. Chem. Phys. , 1949 . 17 1301 -1314 . DOI:10.1063/1.1747157http://doi.org/10.1063/1.1747157 .

Views

Downloads

CSCD

Alert me when the article has been cited

Submit

Tools

Publicity Resources

Inferring the Physics of Structural Evolution of Multicomponent Polymers via Machine-Learning-Accelerated Method

Long-Range Ordered Nanostructures of Assembling Macromolecules via Rational Design of Kinetic Pathways: A Computational Perspective

Manipulating the Phase Transition Behavior of Dual Temperature-Responsive Block Copolymers by Adjusting Composition and Sequence

Long-Range Ordered Nanostructures of Assembling Macromolecules via Rational Design of Kinetic Pathways: A Computational Perspective

Related Author

No data

Related Institution

Shanghai Key Laboratory of Advanced Polymeric Materials, School of Materials Science and Engineering, East China University of Science and Technology

School of Chemistry, Center of Soft Matter Physics and Its Applications, Beihang University

State Key Laboratory of Radiation Medicine and Protection; School for Radiological and Interdisciplinary Sciences (RAD-X) and Collaborative Innovation Center of Radiation Medicine of Jiangsu, Soochow University

Suzhou key Laboratory of Macromolecular Design and Precision Synthesis; Jiangsu Key Laboratory of Advanced Functional Polymer Design and Application; State and Local Joint Engineering Laboratory for Novel Functional Polymeric Materials; College of Chemistry, Chemical Engineering and Materials Science, Soochow University

Shanghai Institute of Applied Physics, Chinese Academy of Sciences

⁰