2014
DOI: 10.1039/c4cp02811b
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Work function shifts of a zinc oxide surface upon deposition of self-assembled monolayers: a theoretical insight

Abstract: We have investigated at the theoretical Density Functional Theory level the way the work function of zinc oxide layers is affected upon deposition of self-assembled monolayers (SAMs). 4-tert-Butylpyridine (4TBP) and various benzoic acids (BA) were adsorbed on the apolar (101[combining macron]0) ZnO and used as probe systems to assess the influence of several molecular parameters. For the benzoid acids, we have investigated the impact of changing the nature of the terminal group (H, CN, OCH3) and the binding mo… Show more

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Cited by 34 publications
(44 citation statements)
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“…5, when the n -type semiconductor ZnO contact with the p -type semiconductor MoS 2 , the highest occupied conduction band (CB) and the valence band (VB) of ZnO situate below the energy band of MoS 2 after reaching the same Fermi level due to the different work functions of the MoS 2 (5.39 eV) [32, 33] and ZnO (4.7 eV) [29, 34]. Then, the photogenerated electrons at the CB of MoS 2 can overcome the barrier and transfer to the CB of ZnO; meanwhile, the photogenerated holes will be in a position to transfer from the VB of ZnO to the VB of MoS 2 .…”
Section: Resultsmentioning
confidence: 99%
“…5, when the n -type semiconductor ZnO contact with the p -type semiconductor MoS 2 , the highest occupied conduction band (CB) and the valence band (VB) of ZnO situate below the energy band of MoS 2 after reaching the same Fermi level due to the different work functions of the MoS 2 (5.39 eV) [32, 33] and ZnO (4.7 eV) [29, 34]. Then, the photogenerated electrons at the CB of MoS 2 can overcome the barrier and transfer to the CB of ZnO; meanwhile, the photogenerated holes will be in a position to transfer from the VB of ZnO to the VB of MoS 2 .…”
Section: Resultsmentioning
confidence: 99%
“…9.75 ⇥ 11.26Å for (0001) and 10.40 ⇥ 9.74Å for (1010). Previous work has shown surface reconstruction due to the dipole moment however in our model the bottom Zn-terminated layer for the polar ZnO was passivated as in [29] and [30]. Here, a 3 ⇥ 3 ⇥ 1 MonkhorstPack k-point grid was used with a slightly smaller, yet well converged, mesh cuto↵ of 250 Ry to reduce computation time.…”
Section: Computational Detailsmentioning
confidence: 99%
“…This modification to the surface work function has two main contributions [46][47][48]: (i) the intrinsic dipole moment of the molecules, and (ii) an induced interfacial dipole that originates in the charge redistribution after adsorption. It can be written as…”
Section: A Free-standing Monolayermentioning
confidence: 99%