Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First Principles

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@article{96be2ed35c5b4f079369c3c1fd51e347,
title = "Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First Principles",
abstract = "Zinc oxide thin films grown via atomic layer deposition have been under intense research for the past few years. Here we present a comprehensive density functional theory study on the atomic layer deposition of zinc oxide. The adsorption of diethyl zinc and subsequent surface reactions are studied on an ideal (100) ZnO surface as well as on a stepped surface in order to compare an ideal and a nonideal surface structures. Our results show that diethyl zinc adsorbs and reacts rapidly on the surface to form monoethyl zinc. Our calculations also show that the initial ligand-exchange reactions are preferred on the planar surface over the step surface. Further reaction from monoethyl zinc to adsorbed zinc atoms has a high reaction barrier. We present two surface structures for the saturated zinc oxide surface at the end of the diethyl zinc pulse corresponding to a low and a high temperature approximations that are in good agreement with the experiments.",
keywords = "ALD, DFT, Zinc oxide",
author = "Timo Weckman and Kari Laasonen",
year = "2016",
doi = "10.1021/acs.jpcc.6b06141",
language = "English",
volume = "120",
pages = "21460--21471",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "AMERICAN CHEMICAL SOCIETY",
number = "38",

}

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TY - JOUR

T1 - Atomic Layer Deposition of Zinc Oxide: Diethyl Zinc Reactions and Surface Saturation from First Principles

AU - Weckman, Timo

AU - Laasonen, Kari

PY - 2016

Y1 - 2016

N2 - Zinc oxide thin films grown via atomic layer deposition have been under intense research for the past few years. Here we present a comprehensive density functional theory study on the atomic layer deposition of zinc oxide. The adsorption of diethyl zinc and subsequent surface reactions are studied on an ideal (100) ZnO surface as well as on a stepped surface in order to compare an ideal and a nonideal surface structures. Our results show that diethyl zinc adsorbs and reacts rapidly on the surface to form monoethyl zinc. Our calculations also show that the initial ligand-exchange reactions are preferred on the planar surface over the step surface. Further reaction from monoethyl zinc to adsorbed zinc atoms has a high reaction barrier. We present two surface structures for the saturated zinc oxide surface at the end of the diethyl zinc pulse corresponding to a low and a high temperature approximations that are in good agreement with the experiments.

AB - Zinc oxide thin films grown via atomic layer deposition have been under intense research for the past few years. Here we present a comprehensive density functional theory study on the atomic layer deposition of zinc oxide. The adsorption of diethyl zinc and subsequent surface reactions are studied on an ideal (100) ZnO surface as well as on a stepped surface in order to compare an ideal and a nonideal surface structures. Our results show that diethyl zinc adsorbs and reacts rapidly on the surface to form monoethyl zinc. Our calculations also show that the initial ligand-exchange reactions are preferred on the planar surface over the step surface. Further reaction from monoethyl zinc to adsorbed zinc atoms has a high reaction barrier. We present two surface structures for the saturated zinc oxide surface at the end of the diethyl zinc pulse corresponding to a low and a high temperature approximations that are in good agreement with the experiments.

KW - ALD

KW - DFT

KW - Zinc oxide

U2 - 10.1021/acs.jpcc.6b06141

DO - 10.1021/acs.jpcc.6b06141

M3 - Article

VL - 120

SP - 21460

EP - 21471

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 38

ER -

ID: 7452757