Multiscale Modeling of the Atomic Layer Deposition of HfO2 Thin Film Grown on Silicon: How to Deal with a Kinetic Monte Carlo Procedure

ABSTRACTThe present paper establishes some required elements from both Quantum calculations and Kinetic Monte Carlo Modeling to perform full atomic scale simulations of Zirconia and Hafnia Atomic Layer Deposition (ALD) on Silicon technology process. In this view, we present quantum cluster calculations that investigate reaction pathways being part of the chemical reactions taking place at the different stages of the ALD growth. In particular, we detail ongoing research effort on the hydrolysis of adsorbed HfCl3 and ZrCl3 on ultra-thin SiO2. At very low water dose, the hydrolysis appears to be un-favourable. The complete reaction pathways with their associated activation barrier are detailed. We then show that actual available mechanisms emanating from quantum calculations are not sufficient to give a coherent picture of the layer structuring through a Kinetic Monte Carlo technique with the hope of giving new directions for further quantum studies.

Download Full-text

Atomistic kinetic Monte Carlo study of atomic layer deposition derived from density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.23491 ◽

2013 ◽

Vol 35 (3) ◽

pp. 244-259 ◽

Cited By ~ 44

Author(s):

Mahdi Shirazi ◽

Simon D. Elliott

Keyword(s):

Density Functional Theory ◽

Monte Carlo ◽

Atomic Layer Deposition ◽

Density Functional ◽

Kinetic Monte Carlo ◽

Monte Carlo Study ◽

Atomic Layer ◽

Functional Theory ◽

Layer Deposition

Download Full-text

Low-temperature high-performance In-Ga-Sn-O thin-film transistors with Al2O3 grown by a facile dual-atomic layer deposition

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2021.160053 ◽

2021 ◽

pp. 160053

Author(s):

Hyunjae Jang ◽

Changyong Oh ◽

Tae Hyun Kim ◽

Hyeong Wook Kim ◽

Sang Ik Lee ◽

...

Keyword(s):

Thin Film ◽

Low Temperature ◽

Atomic Layer Deposition ◽

Thin Film Transistors ◽

High Performance ◽

Atomic Layer ◽

Layer Deposition

Download Full-text

Enhanced Piezoelectric Output Performance of the SnS2/SnS Heterostructure Thin-Film Piezoelectric Nanogenerator Realized by Atomic Layer Deposition

ACS Nano ◽

10.1021/acsnano.1c02757 ◽

2021 ◽

Author(s):

Viet Anh Cao ◽

Minje Kim ◽

Weiguang Hu ◽

Sol Lee ◽

Sukhyeong Youn ◽

...

Keyword(s):

Thin Film ◽

Atomic Layer Deposition ◽

Atomic Layer ◽

Output Performance ◽

Layer Deposition

Download Full-text

Atomic Layer Deposition of Chalcogenides for Next-Generation Phase Change Memory

Journal of Materials Chemistry C ◽

10.1039/d1tc00186h ◽

2021 ◽

Author(s):

Yoon Kyeung Lee ◽

Chanyoung Yoo ◽

Woohyun Kim ◽

Jeongwoo Jeon ◽

Cheol Seong Hwang

Keyword(s):

Thin Film ◽

Atomic Layer Deposition ◽

Film Growth ◽

Phase Change Memory ◽

Film Surface ◽

Atomic Layer ◽

Thin Film Growth ◽

Growth Technique ◽

Layer Deposition ◽

Change Memory

Atomic layer deposition (ALD) is a thin film growth technique that uses self-limiting, sequential reactions localized at the growing film surface. It guarantees exceptional conformality on high-aspect-ratio structures and controllability...

Download Full-text