Accurately computed dimerization fraction of ALD precursors and their impact on surface reactivity in area-selective atomic layer deposition DOI Creative Commons

Patrick Maué,

Émilie Chantraine, Fabian Pieck

и другие.

Опубликована: Авг. 22, 2024

The Lewis acidic nature of aluminum atoms in common precursors for the atomic layer deposition (ALD) Al2O3 can lead to dimerization. This study investigates whether these compounds predominantly exist as monomers or dimers under ALD conditions. Understanding dimerization is crucial discussing precursor reactivities and other properties, especially context area-selective (AS-ALD). We employed a theoretical approach, incorporating conformer search, density functional theory, coupled cluster calculations, determine dissociated dimer fraction range typical pressures temperatures. studied include alkyls, chlorinated dimethylaluminumisopropoxide (DMAI), trisdimethylamidoaluminum (TDMAA). Our findings indicate that alkyls are completely over whole parameter range, while DMAI TDMAA form stable dimers. Chlorinated were found both monomeric dimeric forms depending on temperature pressure.

Язык: Английский

Accurately Computed Dimerization Trends of ALD Precursors and Their Impact on Surface Reactivity in Area-Selective Atomic Layer Deposition DOI Creative Commons

Patrick Maué,

Émilie Chantraine, Fabian Pieck

и другие.

Chemistry of Materials, Год журнала: 2025, Номер unknown

Опубликована: Янв. 17, 2025

The Lewis acidic nature of aluminum atoms in common precursors for the atomic layer deposition (ALD) Al2O3 can lead to dimerization. This study investigates whether these compounds predominantly exist as monomers or dimers under ALD conditions. Understanding dimerization is crucial discussing precursor reactivities and other properties, especially context area-selective (AS-ALD). We employed a theoretical approach incorporating conformer search, density functional theory, coupled cluster calculations, determine dissociated dimer fraction range typical pressures temperatures. studied include alkyls, chlorinated dimethylaluminum isopropoxide (DMAI), tris(dimethylamido)aluminum (TDMAA). Our findings indicate that alkyls are completely over whole parameter range, while DMAI TDMAA form stable dimers. Chlorinated were found both monomeric dimeric forms, depending on temperature pressure.

Язык: Английский

Процитировано

2
Dimerization equilibrium of group 13 precursors for vapor deposition of thin films DOI
Miso Kim, Bonggeun Shong

Computational and Theoretical Chemistry, Год журнала: 2024, Номер unknown, С. 114953 - 114953

Опубликована: Окт. 1, 2024

Язык: Английский

Процитировано

4
Application of machine learning for environmentally friendly advancement: exploring biomass-derived materials in wastewater treatment and agricultural sector − a review DOI Creative Commons
Banza Jean Claude, Linda L. Sibali

Journal of Environmental Science and Health Part A, Год журнала: 2025, Номер unknown, С. 1 - 16

Опубликована: Фев. 2, 2025

There are several uses for biomass-derived materials (BDMs) in the irrigation and farming industries. To solve problems with material, process, supply chain design, BDM systems have started to use machine learning (ML), a new technique approach. This study examined articles published since 2015 understand better current status, future possibilities, capabilities of ML supporting environmentally friendly development applications. Previous applications were classified into three categories according their objectives: material process performance prediction sustainability evaluation. helps optimize BDMs systems, predict properties performance, reverse engineering, data difficulties evaluations. Ensemble models cutting-edge Neural Networks operate satisfactorily on these datasets easily generalized. neural network poor interpretability, there not been any studies assessment that consider geo-temporal dynamics; thus, building methods is currently practical. Future research should follow workflow. Investigating potential system optimization, evaluation sustainable requires further investigation.

Язык: Английский

Процитировано

0
Site-specific surface reactivity on SnO2: Evaluating selective atomic layer deposition processes DOI
Jiayi Xu, Mark Muir, Ethan P. Kamphaus

и другие.

Applied Surface Science, Год журнала: 2025, Номер unknown, С. 162966 - 162966

Опубликована: Март 1, 2025

Язык: Английский

Процитировано

0
Computational Ab Initio Approaches for Area-Selective Atomic Layer Deposition: Methods, Status, and Perspectives DOI
Fabian Pieck, Ralf Tonner

Chemistry of Materials, Год журнала: 2025, Номер unknown

Опубликована: Апрель 4, 2025

Язык: Английский

Процитировано

0
Atomic-scale passivation strategy for stabilizing tricolor perovskite quantum dots with enhanced photoluminescence DOI Creative Commons

Y. Y. Zhang,

Di Wen, Min Wang

и другие.

Journal of Information Display, Год журнала: 2025, Номер unknown, С. 1 - 11

Опубликована: Апрель 18, 2025

Язык: Английский

Процитировано

0
Probing the Effects of Dimethyl Aluminum Isopropoxide Surface Reaction Byproducts on Atomic Layer Deposition Nucleation DOI
Jessica C. Jones, Jiayi Xu, Chang Sheng Yan

и другие.

ACS Applied Materials & Interfaces, Год журнала: 2025, Номер unknown

Опубликована: Апрель 22, 2025

Atomic layer deposition (ALD) processes that leverage a myriad of metal-organic and complementary reactant combinations have been identified to realize precise conformal thin film growth. However, the effects ALD reaction byproducts on nucleation growth mechanisms are rarely considered. Site-selective provide an opportunity for detailed investigation uniform surface sites with atomistic accuracy. Intentional pretreatment known byproduct - isopropanol enables significant improvement in rate reproducibility dimethylaluminum isopropoxide water rutile TiO2(110). In situ spectroscopic ellipsometry reveals partially reversible binding is site-selective TiO2(110) oxygen vacancies. First-principles calculations reveal site-specific thermodynamics adsorption may influence nucleation. The sensitivity motivates consideration secondary reactions when designing precision processes, including area- or reactions.

Язык: Английский

Процитировано

0
Accurately computed dimerization fraction of ALD precursors and their impact on surface reactivity in area-selective atomic layer deposition DOI Creative Commons

Patrick Maué,

Émilie Chantraine, Fabian Pieck

и другие.

Опубликована: Авг. 22, 2024

The Lewis acidic nature of aluminum atoms in common precursors for the atomic layer deposition (ALD) Al2O3 can lead to dimerization. This study investigates whether these compounds predominantly exist as monomers or dimers under ALD conditions. Understanding dimerization is crucial discussing precursor reactivities and other properties, especially context area-selective (AS-ALD). We employed a theoretical approach, incorporating conformer search, density functional theory, coupled cluster calculations, determine dissociated dimer fraction range typical pressures temperatures. studied include alkyls, chlorinated dimethylaluminumisopropoxide (DMAI), trisdimethylamidoaluminum (TDMAA). Our findings indicate that alkyls are completely over whole parameter range, while DMAI TDMAA form stable dimers. Chlorinated were found both monomeric dimeric forms depending on temperature pressure.

Язык: Английский

Процитировано

2