Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

Simon D Elliott; Gangotri Dey; Yasheng Maimaiti; Hayrensa Ablat; Ekaterina A Filatova; Glen N Fomengia

doi:10.1002/adma.201504043

Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

Adv Mater. 2016 Jul;28(27):5367-80. doi: 10.1002/adma.201504043. Epub 2015 Dec 21.

Authors

Simon D Elliott¹, Gangotri Dey^{1

2}, Yasheng Maimaiti¹, Hayrensa Ablat¹, Ekaterina A Filatova¹, Glen N Fomengia¹

Affiliations

¹ Tyndall National Institute, University College Cork, Lee Maltings, Dyke Parade, Cork, Ireland.
² George Washington University, Virginia Campus, 20101 Academic Way, Suite 333, Ashburn, VA, 20147, USA.

PMID: 26689290
DOI: 10.1002/adma.201504043

Abstract

Recent progress in the simulation of the chemistry of atomic layer deposition (ALD) is presented for technologically important materials such as alumina, silica, and copper metal. Self-limiting chemisorption of precursors onto substrates is studied using density functional theory so as to determine reaction pathways and aid process development. The main challenges for the future of ALD modeling are outlined.

Keywords: atomic layer deposition; density functional theory; nanofabrication; surface reaction mechanisms; thin films.