TY - JOUR
T1 - The interface adhesion of CaAlSiN3
T2 - Eu2+ phosphor/silicone used in light-emitting diode packaging: A first principles study
AU - Cui, Zhen
AU - Fan, Jiajie
AU - van Ginkel, Hendrik Joost
AU - Fan, Xuejun
AU - Zhang, Guoqi
PY - 2020/4/30
Y1 - 2020/4/30
N2 - 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.
AB - 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.
KW - Adhesion and adsorption
KW - CaAlSiN:Eu
KW - Hydrolysis reaction
KW - Moisture
KW - Silicone/phosphor interface
KW - Sliding energy barrier
UR - http://www.scopus.com/inward/record.url?scp=85078493523&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2020.145251
DO - 10.1016/j.apsusc.2020.145251
M3 - Article
AN - SCOPUS:85078493523
SN - 0169-4332
VL - 510
JO - Applied Surface Science
JF - Applied Surface Science
M1 - 145251
ER -