Stability Evaluation of Candidate Precursors for Chemical Vapor Deposition of Hafnium Diboride (HfB 2 )

Rimsza, Jessica M.; Chackerian, Samuel C. B.; Boyle, Timothy J.; Hernandez-Sanchez, Bernadette A.

doi:10.1021/acsomega.1c00391

Title: Stability Evaluation of Candidate Precursors for Chemical Vapor Deposition of Hafnium Diboride (HfB ₂ )

Journal Article · Fri Apr 23 00:00:00 EDT 2021 · ACS Omega

DOI:https://doi.org/10.1021/acsomega.1c00391· OSTI ID:1780512

^[1]; Chackerian, Samuel C. B. ^[1];

^[2]; Hernandez-Sanchez, Bernadette A. ^[2]

Geochemistry Department, Sandia National Laboratories, Albuquerque, New Mexico 87106, United States
Advanced Materials Laboratory, Sandia National Laboratories, 1001 University Blvd., Albuquerque, New Mexico 87106, United States

Alternative candidate precursors to [Hf(BH₄)₄] for low-temperature chemical vapor deposition of hafnium diboride (HfB₂) films were identified using density functional theory simulations of molecules with the composition [Hf(BH₄)₂L₂], where L = -OH, -OMe, -O-t-Bu, -NH₂, -N= C=O, -N(Me)₂, and -N(CH₂)₅NH₂ (1-piperidin-2-amine referred to as Pip2A). Disassociation energies (E_D), potential energy surface (PES) scans, ionization potentials, and electron affinities were all calculated to identify the strength of the Hf–L bond and the potential reactivity of the candidate precursor. Ultimately, the low E_D (2.07 eV) of the BH₄ ligand removal from the Hf atom in [Hf(BH₄)₄] was partially attributed to an intermediate state where [Hf(BH₄)₃(H)] and BH₃ is formed. Of the candidate precursors investigated, three exhibited a similar mechanism, but only -Pip2A had a PES scan that indicated binding competitive with [Hf(BH₄)₄], making it a viable candidate for further study.

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Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: US Department of the Navy, Office of Naval Research (ONR); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0003525

OSTI ID:: 1780512

Alternate ID(s):: OSTI ID: 1820428

Report Number(s):: SAND-2021-10734J

Journal Information:: ACS Omega, Journal Name: ACS Omega Vol. 6 Journal Issue: 17; ISSN 2470-1343

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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