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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 | 2021 May

REPOSITORIES: biostudies-literature

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Stability Evaluation of Candidate Precursors for Chemical Vapor Deposition of Hafnium Diboride (HfB<sub>2</sub>).

Rimsza Jessica M JM   Chackerian Samuel C B SCB   Boyle Timothy J TJ   Hernandez-Sanchez Bernadette A BA  

ACS omega 20210423 17

Alternative candidate precursors to [Hf(BH<sub>4</sub>)<sub>4</sub>] for low-temperature chemical vapor deposition of hafnium diboride (HfB<sub>2</sub>) films were identified using density functional theory simulations of molecules with the composition [Hf(BH<sub>4</sub>)<sub>2</sub>L<sub>2</sub>], where L = -OH, -OMe, -O-<i>t</i>-Bu, -NH<sub>2</sub>, -N=C=O, -N(Me)<sub>2</sub>, and -N(CH<sub>2</sub>)<sub>5</sub>NH<sub>2</sub> (1-piperidin-2-amine referred to as Pip2A). Disassociation energies (  ...[more]

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