Combined experimental and DFT analysis of initial adsorption behavior in HfZrO2 thin films on TiN surface

IF 2.7 4区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters Pub Date : 2025-09-28 DOI:10.1016/j.matlet.2025.139581

Jeong Hyeon Park , Jenam Kim , Hansol Oh , Yongjoo Park , Woojin Jeon

引用次数: 0

Abstract

Zirconium-rich composition in HfZrO₂ thin films deposited by atomic layer deposition (ALD) using cocktail precursors is frequently observed, despite equimolar precursor delivery. This study identifies the origin of this deviation through experimental analysis and density functional theory (DFT) calculations. While CpZr and CpHf exhibit similar reactivity with ozone, supercycle ALD experiments and DFT results reveal stronger adsorption of CpZr on TiN substrates due to lower physisorption, bond dissociation, and chemisorption energies. These findings demonstrate that preferential surface adsorption, not gas-phase reactivity, governs initial composition, emphasizing the importance of substrate–precursor interactions in composition control.

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结合实验和DFT分析HfZrO2薄膜在TiN表面的初始吸附行为

使用混合前驱体原子层沉积（ALD）制备的HfZrO2薄膜中，尽管前驱体递送是等摩尔的，但富锆成分经常被观察到。本研究通过实验分析和密度泛函理论（DFT）计算确定了这种偏差的起源。CpZr和CpHf对臭氧的反应性相似，但超循环ALD实验和DFT结果表明，由于CpZr在TiN基体上的物理吸附、键解离和化学吸附能较低，CpZr在TiN基体上的吸附更强。这些发现表明，优先的表面吸附，而不是气相反应性，决定了初始组成，强调了底物-前驱体相互作用在组成控制中的重要性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Materials Letters 工程技术-材料科学：综合

CiteScore

5.60

自引率

3.30%

发文量

1948

审稿时长

50 days

期刊介绍： Materials Letters has an open access mirror journal Materials Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Materials Letters is dedicated to publishing novel, cutting edge reports of broad interest to the materials community. The journal provides a forum for materials scientists and engineers, physicists, and chemists to rapidly communicate on the most important topics in the field of materials. Contributions include, but are not limited to, a variety of topics such as: • Materials - Metals and alloys, amorphous solids, ceramics, composites, polymers, semiconductors • Applications - Structural, opto-electronic, magnetic, medical, MEMS, sensors, smart • Characterization - Analytical, microscopy, scanning probes, nanoscopic, optical, electrical, magnetic, acoustic, spectroscopic, diffraction • Novel Materials - Micro and nanostructures (nanowires, nanotubes, nanoparticles), nanocomposites, thin films, superlattices, quantum dots. • Processing - Crystal growth, thin film processing, sol-gel processing, mechanical processing, assembly, nanocrystalline processing. • Properties - Mechanical, magnetic, optical, electrical, ferroelectric, thermal, interfacial, transport, thermodynamic • Synthesis - Quenching, solid state, solidification, solution synthesis, vapor deposition, high pressure, explosive