Tyndall National Institute, University College Cork, Lee Maltings, Dyke Parade, Cork, Ireland.
George Washington University, Virginia Campus, 20101 Academic Way, Suite 333, Ashburn, VA, 20147, USA.
Adv Mater. 2016 Jul;28(27):5367-80. doi: 10.1002/adma.201504043. Epub 2015 Dec 21.
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.
介绍了原子层沉积（ALD）化学模拟在氧化铝、二氧化硅和铜金属等技术重要材料方面的最新进展。使用密度泛函理论研究了前体在衬底上的自限制化学吸附，以确定反应途径并辅助工艺开发。概述了 ALD 建模未来的主要挑战。
