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Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory

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Abstract

We propose dual functional copper complexes that may act both as reducing agents and as Cu sources for prospective Cu atomic layer deposition. The example here is a CuH carbene complex, which can donate the H− anion to another Cu precursor forming neutral by-products and metallic Cu(0). We compute that such a reaction is thermodynamically possible because the Cu–H bond is weaker than that of Cu–C (from the carbene). Most other neutral ligands such as PPh3 and BEt3 show opposite order of bond strengths. We also find that substitution in the carbene by electronegative groups reduces the Cu–H bond strength. This further facilitates the donation of H− to the surface. The most promising copper carbene precursor is computed to be 1,3-diphenyl-4,5-imidazolidinedithione copper hydride (S-NHC)–CuH.

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Acknowledgments

We are grateful to Science Foundation Ireland (SFI) for funding under the project ALDesign http://www.tyndall.ie/aldesign Grant Number 09.IN1.I2628 and to Prof. Chuck Winter of Wayne State University for useful discussions.

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  1. Tyndall National Institute, University College Cork, Lee Maltings, Dyke Parade, Cork, Ireland

    Gangotri Dey & Simon D. Elliott

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  1. Gangotri Dey
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  2. Simon D. Elliott
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Correspondence to Gangotri Dey.

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Published as part of a special collection of articles focusing on chemical vapor deposition and atomic layer deposition.

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Dey, G., Elliott, S.D. Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory. Theor Chem Acc 133, 1416 (2014). https://doi.org/10.1007/s00214-013-1416-y

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