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Stability Evaluation of Candidate Precursors for Chemical Vapor Deposition of Hafnium Diboride (HfB₂).

ABSTRACT: 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.

SUBMITTER: Rimsza JM

PROVIDER: S-EPMC8153926 | biostudies-literature |

REPOSITORIES: biostudies-literature

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