How does Versum Material use computational chemistry to accelerate CVD or ALD precursor development?
Further shrinkage of electronic devices brings new challenges to quickly development of new materials and new thin film deposition processes. First, principles analysis of precursor chemistry and deposition mechanisms can significantly decrease experimental costs through initial virtual screening of potential precursors. Simultaneously, these studies can also improve the fundamental understanding of precursor stability and surface reactivity.
Versum Materials has applied computational chemistry to the design of advanced organosilane and organometallic precursors. Below are modeling examples for organosilane and organometallic precursor development using computational chemistry.
Density functional theory (DFT) calculations were applied to model chemisorption of organosilane precursors on silicon oxide. Figure 1 shows the various cycles involved in ALD processes for an aminosilane precursor. Each of these cycles has been quantified in terms of thermochemistry and kinetics to understand the precursor properties and to optimize reactor operating conditions.
Density Functional Theory (DFT) calculations were also employed to study ligand dissociation energies, decomposition mechanisms and surface reactions of various cobalt precursors on Cu, SiOH and SiH terminated substrates. Cobalt precursors considered in this study include cobalt amides, cobalt imidazolyls and cobalt carbonyls with cyclopentadienyl, allyl and alkyne ligands. The study provided insight on the selectivity of Co deposition on different substrates and allowed more systematic approach for the selection of new ALD Co precursors. Figure 2 shows how first-principles calculations were used to quantify the thermodynamics of precursor reaction with two different substrates.
Agnes Derecskei is a Research Associate and has been with the company for eight years. She graduated from the University of Texas at Arlington with a Ph.D. in Mathematical Sciences/Chemistry and the Lajos Kossuth University in Debrecen, Hungary with a Ph.D. in Theoretical Physics.
Andrew J. Adamczyk is a Sr. Principal Engineer and has been with the company for five years providing modeling support for product and process development. He graduated from Northwestern with a Ph.D. in Chemical Engineering and was a postdoctoral fellow at MIT and USC, where he worked with Nobel Laureate Prof. Arieh Warshel.
Sergei Ivanov is a Research Associate and has been with the company for 15 years. He graduated from the Institute of General and Inorganic Chemistry of the Russian Academy of Sciences with a Ph.D. in Inorganic Chemistry.
In This Section
- Delivery Systems Manuals
- Versum Lab Notes
- How does Versum Materials determine which new molecules to create?
- How does Versum Materials use computational chemistry to accelerate CVD or ALD precursor development?
- What methodology does Versum Materials use to establish thermal stability of CVD and ALD precursors?
- How can next-generation, Low-k intermetal dielectrics be tuned to meet customer’s specific integration requirements?
- Assay means purity, right?
- Why does Versum Materials prefer digestive metal analysis methods for Organometallic Materials (OM)?
- What is the advantage to an all metal sealed container?
- What GASGUARD system is best for controlling heated specialty gases to the tool in my fab?
- How does Versum Materials develop next-generation precursors for their customers?
- How is Versum Materials handling the growing demand for PDMAT for advanced technology nodes?
- How does Versum Materials ‘walk’ the delivery systems ‘safety talk’?
- Customer Resources
- Safety Data Sheets
- Supplier Information