skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study

Abstract

Initial stage of oxynitridation process of Si substrate is of crucial importance in fabricating the ultrathin gate dielectric layer of high quality in advanced MOSFET devices. The oxynitridation reaction on a relaxed Si(001) surface is investigated via reactive molecular dynamics (MD) simulation. A total of 1120 events of a single nitric oxide (NO) molecule reaction at temperatures ranging from 300 to 1000 K are statistically analyzed. The observed reaction kinetics are consistent with the previous experimental or calculation results, which show the viability of the reactive MD technique to study the NO dissociation reaction on Si. We suggest the reaction pathway for NO dissociation that is characterized by the inter-dimer bridge of a NO molecule as the intermediate state prior to NO dissociation. Although the energy of the inter-dimer bridge is higher than that of the intra-dimer one, our suggestion is supported by the ab initio nudged elastic band calculations showing that the energy barrier for the inter-dimer bridge formation is much lower. The growth mechanism of an ultrathin Si oxynitride layer is also investigated via consecutive NO reactions simulation. The simulation reveals the mechanism of self-limiting reaction at low temperature and the time evolution of the depth profile of Nmore » and O atoms depending on the process temperature, which would guide to optimize the oxynitridation process condition.« less

Authors:
; ;  [1];  [2]; ;  [1]
  1. Computational Science Research Center, Korea Institute of Science and Technology, 5, Hwarangno 14-gil, Seongbuk-gu, Seoul 02792 (Korea, Republic of)
  2. (Korea, Republic of)
Publication Date:
OSTI Identifier:
22594531
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 119; Journal Issue: 12; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; COMPUTERIZED SIMULATION; DEPTH; DIELECTRIC MATERIALS; DIMERS; DISSOCIATION; INTERMEDIATE STATE; LAYERS; MOLECULAR DYNAMICS METHOD; MOLECULES; MOSFET; NITRIC OXIDE; REACTION KINETICS; SILICON NITRIDES; SUBSTRATES; SURFACES; TEMPERATURE RANGE 0065-0273 K; VIABILITY

Citation Formats

Cao, Haining, Kim, Seungchul, Lee, Kwang-Ryeol, E-mail: krlee@kist.re.kr, Department of Nanomaterial Science and Technology, Korea University of Science and Technology, 217 Gajeong-ro, Yuseong-gu, Daejeon 34113, Srivastava, Pooja, and Choi, Keunsu. Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study. United States: N. p., 2016. Web. doi:10.1063/1.4944707.
Cao, Haining, Kim, Seungchul, Lee, Kwang-Ryeol, E-mail: krlee@kist.re.kr, Department of Nanomaterial Science and Technology, Korea University of Science and Technology, 217 Gajeong-ro, Yuseong-gu, Daejeon 34113, Srivastava, Pooja, & Choi, Keunsu. Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study. United States. doi:10.1063/1.4944707.
Cao, Haining, Kim, Seungchul, Lee, Kwang-Ryeol, E-mail: krlee@kist.re.kr, Department of Nanomaterial Science and Technology, Korea University of Science and Technology, 217 Gajeong-ro, Yuseong-gu, Daejeon 34113, Srivastava, Pooja, and Choi, Keunsu. Mon . "Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study". United States. doi:10.1063/1.4944707.
@article{osti_22594531,
title = {Early stage oxynitridation process of Si(001) surface by NO gas: Reactive molecular dynamics simulation study},
author = {Cao, Haining and Kim, Seungchul and Lee, Kwang-Ryeol, E-mail: krlee@kist.re.kr and Department of Nanomaterial Science and Technology, Korea University of Science and Technology, 217 Gajeong-ro, Yuseong-gu, Daejeon 34113 and Srivastava, Pooja and Choi, Keunsu},
abstractNote = {Initial stage of oxynitridation process of Si substrate is of crucial importance in fabricating the ultrathin gate dielectric layer of high quality in advanced MOSFET devices. The oxynitridation reaction on a relaxed Si(001) surface is investigated via reactive molecular dynamics (MD) simulation. A total of 1120 events of a single nitric oxide (NO) molecule reaction at temperatures ranging from 300 to 1000 K are statistically analyzed. The observed reaction kinetics are consistent with the previous experimental or calculation results, which show the viability of the reactive MD technique to study the NO dissociation reaction on Si. We suggest the reaction pathway for NO dissociation that is characterized by the inter-dimer bridge of a NO molecule as the intermediate state prior to NO dissociation. Although the energy of the inter-dimer bridge is higher than that of the intra-dimer one, our suggestion is supported by the ab initio nudged elastic band calculations showing that the energy barrier for the inter-dimer bridge formation is much lower. The growth mechanism of an ultrathin Si oxynitride layer is also investigated via consecutive NO reactions simulation. The simulation reveals the mechanism of self-limiting reaction at low temperature and the time evolution of the depth profile of N and O atoms depending on the process temperature, which would guide to optimize the oxynitridation process condition.},
doi = {10.1063/1.4944707},
journal = {Journal of Applied Physics},
number = 12,
volume = 119,
place = {United States},
year = {Mon Mar 28 00:00:00 EDT 2016},
month = {Mon Mar 28 00:00:00 EDT 2016}
}