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

Dey, Gangotri; Elliott, Simon D.

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

Files

TCA_GD_CuCarbeneH.pdf(348.51 KB)

Accepted Version

Date

2013-11-14

Authors

Dey, Gangotri

Elliott, Simon D.

Publisher

Springer Verlag

Published Version

10.1007/s00214-013-1416-y

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.

Keywords

ALD , Carbene hydride , DFT , Cu , Atomic layer deposition , Auxiliary basis sets , Thin films , Conjugate reduction , Seed layers

Citation

DEY, G. & ELLIOTT, S. D. 2013. Copper(I) carbene hydride complexes acting both as reducing agent and precursor for Cu ALD: a study through density functional theory. Theoretical Chemistry Accounts, 133, 1-7. http://dx.doi.org/10.1007/s00214-013-1416-y