The interface adhesion of CaAlSiN3: Eu2+ phosphor/silicone used in light-emitting diode packaging: A first principles study

Zhen Cui, Jiajie Fan, Hendrik Joost van Ginkel, Xuejun Fan, Guoqi Zhang*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

9 Citations (Scopus)
104 Downloads (Pure)


The CaAlSiN3:Eu2+ red phosphor and its silicone/phosphor composite are very promising materials used in the high color rendering white light-emitting diode (LED) packaging. However, the reliabilities of CaAlSiN3:Eu2+ and its composite are still being challenged by phosphor hydrolysis at high humidity application condition. A fundamental understanding of the interface adhesion between silicone and CaAlSiN3:Eu2+ is significant for the developments and applications of this material. In this work, the mechanical properties of silicone/pristine CaAlSiN3:Eu2+ and silicone/hydrolyzed CaAlSiN3:Eu2+ composites are experimentally measured and compared firstly, in which both the tensile strength and Young's modulus of composite are increased after the hydrolysis reaction. Then, the first principles Density Functional Theory (DFT) calculations are used to investigate the adhesion behaviors of the silicone molecular on both the pristine and the hydrolyzed CaAlSiN3[0 1 0] at atomic level. The results show that: (1) The silicone molecular is weakly adsorbed on the pristine CaAlSiN3[0 1 0] via Van der Waals (vdW) interactions, while silicone molecular is much stronger absorbed on the hydrolyzed CaAlSiN3[0 1 0] due to the formation of hydrogen bonding at the interface; (2) The transient state calculations indicate that the sliding energy barrier of silicone on the hydrolyzed CaAlSiN3[0 1 0] is higher than that on the pristine one, as the increased adsorption energy and surface roughness. Generally, the findings in this paper can guide the phosphor selection, storage and process in LED packaging, and also assist in improving the reliability design of LED package used in high moisture condition.

Original languageEnglish
Article number145251
Number of pages8
JournalApplied Surface Science
Publication statusPublished - 30 Apr 2020


  • Adhesion and adsorption
  • CaAlSiN:Eu
  • Hydrolysis reaction
  • Moisture
  • Silicone/phosphor interface
  • Sliding energy barrier


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