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American Chemical Society, Journal of Physical Chemistry C, 21(119), p. 11588-11597, 2015

DOI: 10.1021/acs.jpcc.5b01177

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Role of the Head and/or Tail Groups of Adsorbed −[Xhead group]–Alkyl–[Xtail group] [X = O(H), S(H), NH(2)] Chains in Controlling the Work Function of the Functionalized H:Si(111) Surface

Journal article published in 2015 by Hadi H. Arefi, Michael Nolan ORCID, Giorgos Fagas
This paper was not found in any repository; the policy of its publisher is unknown or unclear.
This paper was not found in any repository; the policy of its publisher is unknown or unclear.

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Abstract

Using Density Functional Theory (DFT) including van der Waals interactions, we examine work function (WF) tuning of H:Si(111) over a range of 1.73 eV through adsorption of alkyl monolayers with general formula -[Xhead-group]-(CnH2n)-[Xtail-group], X = O(H), S(H), NH(2). The WF is practically converged at 4 carbons (8 for oxygen), for head-group functionalization. For tail-group functionalization and with both head- and tail-groups, there is an odd-even effect in the behavior of the WF, with peak-to-peak amplitudes of up to 1.7 eV in the oscillations. This behavior is explained through the orientation of the terminal-group's dipole. The shift in the WF is largest for NH2-linked and smallest for SH-linked chains and is rationalized in terms of interface dipoles. Our study reveals that the choice of the head- and/or tail-groups effectively changes the impact of the alkyl chain length on the WF tuning using self-assembled monolayers. This is an important advance in utilizing hybrid functionalized Si surfaces.