Advantages and limitations of density functional theory in block copolymer directed self-assembly

Jimmy Liu; Nabil Laachi; Kris T. Delaney; Glenn H. Fredrickson

doi:10.1117/12.2085666

19 March 2015 Advantages and limitations of density functional theory in block copolymer directed self-assembly

Jimmy Liu, Nabil Laachi, Kris T. Delaney, Glenn H. Fredrickson

Author Affiliations +

Proceedings Volume 9423, Alternative Lithographic Technologies VII; 94231I (2015) https://doi.org/10.1117/12.2085666
Event: SPIE Advanced Lithography, 2015, San Jose, California, United States

Abstract

A major challenge in the application of block copolymer directed self-assembly (DSA) to advanced lithography is the exploration of large design spaces, including the selection of confinement shape and size, surface chemistry to affect wetting conditions, copolymer chain length and block fraction. To sweep such large spaces, a computational model is ideally both fast and accurate. In this study, we investigate various incarnations of the density functional theory (DFT) approach and evaluate their suitability to DSA applications. We introduce a new optimization scheme to capitalize on the speed advantages of DFT, while minimizing loss of accuracy relative to the benchmark of self-consistent field theory (SCFT). Although current DFT models afford a 100-fold reduction in computational complexity over SCFT, even the best optimized models fail to match SCFT density profiles and make extremely poor predictions of commensurability windows and defect energetics. These limitations suggest that SCFT will remain the gold standard for DSA simulations in the near future.

Citation Download Citation

Jimmy Liu, Jimmy Liu, Nabil Laachi, Nabil Laachi, Kris T. Delaney, Kris T. Delaney, Glenn H. Fredrickson, Glenn H. Fredrickson, "Advantages and limitations of density functional theory in block copolymer directed self-assembly", Proc. SPIE 9423, Alternative Lithographic Technologies VII, 94231I (19 March 2015); doi: 10.1117/12.2085666; https://doi.org/10.1117/12.2085666

ACCESS THE FULL ARTICLE

PERSONAL SIGN IN
Full access may be available with your subscription

Email or Username Forgot your username?

Password Forgot your password?

Show

Remember Email/Username on this computer

Remember Password

No SPIE account? Create an account
or Institutional Sign In via Shibboleth

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available

Members: $14.40

Non-members: $18.00 ADD TO CART

Show All Keywords

Keywords/Phrases

Search In:

Publication Years