SiCN薄膜等离子体活化键合的结构表征与键合能分析：反应分子动力学研究
Structural characterization and bonding energy analysis for plasma-activated bonding of SiCN films: A reactive molecular dynamics study
AI总结：
本研究利用反应分子动力学模拟SiCN-SiCN等离子体活化键合过程，发现键合能与界面Si-O-Si密度呈正相关，建立了原子级材料-工艺-性能关系，为优化成分和等离子体参数提供指导。
摘要：
SiCN薄膜的等离子体活化键合在混合键合界面提供高键合强度，从而提升机械可靠性。尽管实验研究表明SiCN薄膜的界面键合特性随SiCN成分和等离子体处理参数而变化，但这些参数与所得键合特性之间的明确关联尚未建立。本研究对SiCN-SiCN等离子体活化键合进行了原子尺度研究，控制了SiCN成分和等离子体通量，利用反应分子动力学执行了O2等离子体表面活化、表面羟基化、直接键合、键合后退火和剥离。等离子体活化SiCN表面的结构表征，包括各种共价键的密度和表面粗糙度，表现出依赖于成分和等离子体通量的化学和形态修饰。通过剥离模拟中内聚区体积元素（CZVE）的原子牵引-分离响应评估的键合能，与界面Si-O-Si密度呈正相关。由于界面Si-O-Si密度反映了这些化学和形态修饰的综合效应，因此键合能对成分和等离子体通量的依赖性通过结构表征得到了成功阐明。这些结果建立了原子级的材料-工艺-性能关系，并为优化SiCN-SiCN等离子体活化键合的SiCN成分和等离子体处理参数提供了实用指导。
英文摘要：
Plasma-activated bonding of SiCN films offers high bonding strength at the hybrid-bonding interface, thereby enhancing mechanical reliability. Although experimental studies have shown that the interfacial bonding properties of SiCN films vary with SiCN composition and plasma treatment parameters, a clear correlation between these parameters and the resulting bonding properties has not yet been established. This study presents an atomistic investigation of SiCN-SiCN plasma-activated bonding with controlled SiCN composition and plasma fluence, which performs O2 plasma surface activation, surface hydroxylation, direct bonding, post-bonding annealing, and debonding using reactive molecular dynamics. The structural characterization of the plasma-activated SiCN surface, including density of various covalent bonds and surface roughness, exhibits composition- and plasma fluence-dependent chemical and morphological modification. Bonding energy evaluated from atomic traction-separation responses in cohesive zone volume elements (CZVE) during debonding simulations shows a positive correlation with the interfacial Si-O-Si density. Since the interfacial Si-O-Si density reflects the combined effects of these chemical and morphological modifications, the dependence of bonding energy on composition and plasma fluence is successfully elucidated by the structural characterization. These results establish an atomic-level material-process-property relationship and offer practical guidance for optimizing SiCN composition and plasma treatment parameters for SiCN-SiCN plasma-activated bonding.
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