Molecular Designs of Sulfur-containing High Refractive Index and Abbe Number Polymers Using Density Functional Theory

Lu-Kun Feng; Ai-Wei Zhang; Guo-Hua Huang; Cai-Zhen Zhu; Ming-Liang Wang; Jian Xu

doi:10.1007/s10118-025-3334-6

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Molecular Designs of Sulfur-containing High Refractive Index and Abbe Number Polymers Using Density Functional Theory

RESEARCH ARTICLE | Updated：2025-07-15

- Molecular Designs of Sulfur-containing High Refractive Index and Abbe Number Polymers Using Density Functional Theory
- Molecular Designs of Sulfur-containing High Refractive Index and Abbe Number Polymers Using Density Functional Theory
- 高分子科学（英文） 2025年43卷第7期页码：1253-1268
- Affiliations：
  
  College of Chemistry and Environmental Engineering, Shenzhen University, Shenzhen 518055, China
- Author bio：
  
  czzhu@szu.edu.cn (C.Z.Z.)
  wangml@szu.edu.cn (M.L.W.)
- Funds：
  
  This work was financially supported by the Project of Shenzhen Science and Technology (Nos. JCYJ20210324095210028 and JSGGZD20220822095201003), the Shenzhen University 2035 Program for Excellent Research (No. 000003011002), and the National Natural Science Foundation of China (No. U21A2087).
- DOI：10.1007/s10118-025-3334-6
  中图分类号：
- 收稿：2025-02-08，
  
  修回：2025-03-04，
  
  录用：2025-03-09，
  
  网络首发：2025-04-30，
  
  纸质出版：2025-07-01
- Accepted：
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Feng, L. K.; Zhang, A. W.; Huang, G. H.; Zhu, C. Z.; Wang, M. L.; Xu, J. Molecular designs of sulfur-containing high refractive index and abbe number polymers using density functional theory. Chinese J. Polym. Sci. 2025, 43, 1253–1268

Lu-Kun Feng, Ai-Wei Zhang, Guo-Hua Huang, et al. Molecular Designs of Sulfur-containing High Refractive Index and Abbe Number Polymers Using Density Functional Theory[J]. Chinese Journal of Polymer Science, 2025, 43(7): 1253-1268.
Feng, L. K.; Zhang, A. W.; Huang, G. H.; Zhu, C. Z.; Wang, M. L.; Xu, J. Molecular designs of sulfur-containing high refractive index and abbe number polymers using density functional theory. Chinese J. Polym. Sci. 2025, 43, 1253–1268 DOI： 10.1007/s10118-025-3334-6.

Lu-Kun Feng, Ai-Wei Zhang, Guo-Hua Huang, et al. Molecular Designs of Sulfur-containing High Refractive Index and Abbe Number Polymers Using Density Functional Theory[J]. Chinese Journal of Polymer Science, 2025, 43(7): 1253-1268. DOI： 10.1007/s10118-025-3334-6.

摘要

This study employs Density Functional Theory to design sulfur-containing polymers with high refractive indices and optimized Abbe numbers

enhancing optical performance for advanced applications and providing a predictive framework for next-generation optical materials.

Abstract

This study explores the molecular design of sulfur-containing polymers with high refractive indices (RI) and optimized Abbe numbers for advanced optical applications. The high molar refraction and low dispersion of sulfur make it an ideal component for enhancing the optical properties of polymers. Density functional theory (DFT) calculations were employed to predict the RI and Abbe numbers for a range of sulfur-based polymers. To improve the accuracy of the theoretical predictions

a correction function was developed by comparing the calculated values with experimental data. The key polymer families investigated included sulfur-containing polycarbonates

heterocyclic optical resins

and cycloolefins

all modified to balance RI enhancement with dispersion control. The results demonstrate that increasing the sulfur content and introducing specific heterocycles and bridged rings can effectively increase the RI while maintaining desirable Abbe numbers. Polymers incorporating 1

4-dithiane and sulfur-bridged rings exhibit excellent optical clarity and minimal visible light absorption

making them suitable for lens and coating applications. The study also calculated the UV-visible spectra for the most promising polymers

confirming their high transparency. This work establishes a predictive framework for developing high-performance optical polymers and offers a systematic approach for balancing the refractive index and dispersion

thereby providing valuable insights for the design of next-generation optical materials.

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references

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