{"title":"Adsorption of dimethylaluminum isopropoxide (DMAI) on the Al2O3 surface: A machine-learning potential study","authors":"Miso Kim, Sehee Kim, Bonggeun Shong","doi":"10.1016/j.jsamd.2024.100754","DOIUrl":null,"url":null,"abstract":"<div><p>Dimethylaluminum isopropoxide (DMAI) is attracting attention as an alternative precursor for atomic layer deposition (ALD) of aluminum oxide (Al<sub>2</sub>O<sub>3</sub>). However, the surface chemical reaction mechanisms of DMAI during ALD regarding its dimeric structure under vacuum deposition process conditions has yet to be clear. In this work, the adsorption mechanism of dimeric and monomeric DMAI on a fully hydroxylated Al<sub>2</sub>O<sub>3</sub> surface is studied using machine-learning potential (MLP) calculations. The initial adsorption of DMAI appears facile and would result in the coexistence of both methyl and isopropoxy ligands on the surface. The reactivity of DMAI is smaller than that of TMA, owing to the propensity of DMAI to adopt a dimeric form. Especially when the substrate is partially covered by other adsorbate species, the large molecular size and low reactivity of dimeric DMAI considerably hinder its reactivity toward surface adsorption. Current results are in good correspondence with the previous experimental results, where lower growth per cycle (GPC) and higher selectivity in area-selective ALD (AS-ALD) could be observed by using DMAI than compared to those of TMA processes.</p></div>","PeriodicalId":17219,"journal":{"name":"Journal of Science: Advanced Materials and Devices","volume":null,"pages":null},"PeriodicalIF":6.7000,"publicationDate":"2024-06-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2468217924000856/pdfft?md5=9cbdef6a50b4b9595b5b7045893dbb76&pid=1-s2.0-S2468217924000856-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Science: Advanced Materials and Devices","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2468217924000856","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Dimethylaluminum isopropoxide (DMAI) is attracting attention as an alternative precursor for atomic layer deposition (ALD) of aluminum oxide (Al2O3). However, the surface chemical reaction mechanisms of DMAI during ALD regarding its dimeric structure under vacuum deposition process conditions has yet to be clear. In this work, the adsorption mechanism of dimeric and monomeric DMAI on a fully hydroxylated Al2O3 surface is studied using machine-learning potential (MLP) calculations. The initial adsorption of DMAI appears facile and would result in the coexistence of both methyl and isopropoxy ligands on the surface. The reactivity of DMAI is smaller than that of TMA, owing to the propensity of DMAI to adopt a dimeric form. Especially when the substrate is partially covered by other adsorbate species, the large molecular size and low reactivity of dimeric DMAI considerably hinder its reactivity toward surface adsorption. Current results are in good correspondence with the previous experimental results, where lower growth per cycle (GPC) and higher selectivity in area-selective ALD (AS-ALD) could be observed by using DMAI than compared to those of TMA processes.
期刊介绍:
In 1985, the Journal of Science was founded as a platform for publishing national and international research papers across various disciplines, including natural sciences, technology, social sciences, and humanities. Over the years, the journal has experienced remarkable growth in terms of quality, size, and scope. Today, it encompasses a diverse range of publications dedicated to academic research.
Considering the rapid expansion of materials science, we are pleased to introduce the Journal of Science: Advanced Materials and Devices. This new addition to our journal series offers researchers an exciting opportunity to publish their work on all aspects of materials science and technology within the esteemed Journal of Science.
With this development, we aim to revolutionize the way research in materials science is expressed and organized, further strengthening our commitment to promoting outstanding research across various scientific and technological fields.