Adsorption of aluminum precursors on MoS2 toward nucleation of atomic layer deposition

IF 4.7 3区材料科学 Q2 CHEMISTRY, PHYSICAL

Colloid and Interface Science Communications Pub Date : 2025-02-18 DOI:10.1016/j.colcom.2025.100823

Iaan Cho , Jiho Yang , Shimeles Shumi Raya , Bonggeun Shong

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Abstract

Two-dimensional (2D) materials, such as molybdenum disulfide (MoS₂), have gained considerable attention for future electronic applications because of their exceptional characteristics with atomic-scale thickness. However, uniform deposition of dielectric materials such as aluminum oxide (Al₂O₃) on 2D materials remains challenging because of the chemically inert nature of these surfaces. In this study, the adsorption behaviors of aluminum ALD precursors on MoS₂ substrates were investigated using density functional theory (DFT) calculations. The results show that the physisorption of the popular trimethylaluminum (TMA) precursor shows low thermodynamic stability, whereas larger molecules such as aluminum triisopropoxide (ATIP) and triisobutylaluminum (TIBA) display greater stability for physisorption, suggesting better nucleation in ALD. While physisorption of these precursors is more stable on the basal plane than on the edge sites of MoS₂, edge sites may be preferred for dissociative chemisorption.

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二硫化钼上铝前驱体对原子层沉积成核的吸附

二维（2D）材料，如二硫化钼（MoS2），由于其具有原子尺度厚度的特殊特性，在未来的电子应用中获得了相当大的关注。然而，由于这些表面的化学惰性性质，在二维材料上均匀沉积氧化铝（Al2O3）等介电材料仍然具有挑战性。本研究利用密度泛函理论（DFT）计算研究了铝ALD前驱体在MoS2基质上的吸附行为。结果表明，常用的三甲基铝（TMA）前驱体的物理吸附表现出较低的热力学稳定性，而大分子如三异丙醇铝（ATIP）和三异丁基铝（TIBA）的物理吸附表现出较高的稳定性，表明ALD中的成核性能较好。虽然这些前体在基面上的物理吸附比在MoS2的边缘位置更稳定，但边缘位置可能更适合解离化学吸附。

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

Colloid and Interface Science Communications Materials Science-Materials Chemistry

CiteScore

9.40

自引率

6.70%

发文量

125

审稿时长

43 days

期刊介绍： Colloid and Interface Science Communications provides a forum for the highest visibility and rapid publication of short initial reports on new fundamental concepts, research findings, and topical applications at the forefront of the increasingly interdisciplinary area of colloid and interface science.