Journal article
Dennis Franke, M. Lorke, T. Frauenheim, A. L. Rosa
The Journal of Physical Chemistry C, 2018
The Journal of Physical Chemistry C, 2018
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APA
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Franke, D., Lorke, M., Frauenheim, T., & Rosa, A. L. (2018). Hybrid Density-Functional Theory Calculations of Electronic and Optical Properties of Mercaptocarboxylic Acids on ZnO(101̅0) Surfaces. The Journal of Physical Chemistry C.
Chicago/Turabian
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Franke, Dennis, M. Lorke, T. Frauenheim, and A. L. Rosa. “Hybrid Density-Functional Theory Calculations of Electronic and Optical Properties of Mercaptocarboxylic Acids on ZnO(101̅0) Surfaces.” The Journal of Physical Chemistry C (2018).
MLA
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Franke, Dennis, et al. “Hybrid Density-Functional Theory Calculations of Electronic and Optical Properties of Mercaptocarboxylic Acids on ZnO(101̅0) Surfaces.” The Journal of Physical Chemistry C, 2018.
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@article{dennis2018a,
title = {Hybrid Density-Functional Theory Calculations of Electronic and Optical Properties of Mercaptocarboxylic Acids on ZnO(101̅0) Surfaces},
year = {2018},
journal = {The Journal of Physical Chemistry C},
author = {Franke, Dennis and Lorke, M. and Frauenheim, T. and Rosa, A. L.}
}
Abstract
In this work, we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO(1010) surfaces via density-functional theory calculations using semilocal and hybrid exchange–correlation functionals. Among the investigated structures, we identify the monodentate adsorption mode to be stable. Moreover, this mode introduces optically active states in the ZnO gap, which is further confirmed by the calculation of the dielectric function at PBE0 and TD-PBE0 levels. One interesting finding is that adsorption modes and dielectric properties of the hybrid system are both rather insensitive to the chain length, since the acceptor molecular state is very localized on the sulfur atom. This indicates that even small molecules can be used to stabilize the ZnO surface and to enhance its functionality for optoelectronic applications.
