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

This content will become publicly available on September 23, 2020

Title: Impact of Molecular Dynamics Simulations on Research and Development of Semiconductor Materials

Abstract

Atomic scale defects critically limit performance of semiconductor materials. To improve materials, defect effects and defect formation mechanisms must be understood. In this paper, we demonstrate multiple examples where molecular dynamics simulations have effectively addressed these issues that were not well addressed in prior experiments. In the first case, we report our recent progress on modelling graphene growth, where we found that defects in graphene are created around periphery of islands throughout graphene growth, not just in regions where graphene islands impinge as believed previously. In the second case, we report our recent progress on modelling TlBr, where we discovered that under an electric field, edge dislocations in TlBr migrate in both slip and climb directions. The climb motion ejects extensive vacancies that can cause the rapid aging of the material seen in experiments. In the third case, we discovered that the growth of InGaN films on (0001) surfaces suffers from a serious polymorphism problem that creates enormous amounts of defects. Growth on ($$11\bar{2}0$$) surfaces, on the other hand, results in single crystalline wurtzite films without any of these defects. In the fourth case, we first used simulations to derive dislocation energies that do not possess any noticeable statistical errors, and then used these error-free methods to discover possible misuse of misfit dislocation theory in past thin film studies. Lastly, we highlight the significance of molecular dynamics simulations in reducing defects in the design space of nanostructures.

Authors:
ORCiD logo [1]
  1. Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Publication Date:
Research Org.:
Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1570297
Report Number(s):
SAND-2019-9625J
Journal ID: ISSN 2059-8521; applab; 678548
Grant/Contract Number:  
AC04-94AL85000
Resource Type:
Accepted Manuscript
Journal Name:
MRS Advances
Additional Journal Information:
Journal Name: MRS Advances; Journal ID: ISSN 2059-8521
Publisher:
Materials Research Society (MRS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Zhou, Xiaowang. Impact of Molecular Dynamics Simulations on Research and Development of Semiconductor Materials. United States: N. p., 2019. Web. doi:10.1557/adv.2019.360.
Zhou, Xiaowang. Impact of Molecular Dynamics Simulations on Research and Development of Semiconductor Materials. United States. doi:10.1557/adv.2019.360.
Zhou, Xiaowang. Mon . "Impact of Molecular Dynamics Simulations on Research and Development of Semiconductor Materials". United States. doi:10.1557/adv.2019.360.
@article{osti_1570297,
title = {Impact of Molecular Dynamics Simulations on Research and Development of Semiconductor Materials},
author = {Zhou, Xiaowang},
abstractNote = {Atomic scale defects critically limit performance of semiconductor materials. To improve materials, defect effects and defect formation mechanisms must be understood. In this paper, we demonstrate multiple examples where molecular dynamics simulations have effectively addressed these issues that were not well addressed in prior experiments. In the first case, we report our recent progress on modelling graphene growth, where we found that defects in graphene are created around periphery of islands throughout graphene growth, not just in regions where graphene islands impinge as believed previously. In the second case, we report our recent progress on modelling TlBr, where we discovered that under an electric field, edge dislocations in TlBr migrate in both slip and climb directions. The climb motion ejects extensive vacancies that can cause the rapid aging of the material seen in experiments. In the third case, we discovered that the growth of InGaN films on (0001) surfaces suffers from a serious polymorphism problem that creates enormous amounts of defects. Growth on ($11\bar{2}0$) surfaces, on the other hand, results in single crystalline wurtzite films without any of these defects. In the fourth case, we first used simulations to derive dislocation energies that do not possess any noticeable statistical errors, and then used these error-free methods to discover possible misuse of misfit dislocation theory in past thin film studies. Lastly, we highlight the significance of molecular dynamics simulations in reducing defects in the design space of nanostructures.},
doi = {10.1557/adv.2019.360},
journal = {MRS Advances},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {9}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on September 23, 2020
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Graphene: Status and Prospects
journal, June 2009


Grains and grain boundaries in single-layer graphene atomic patchwork quilts
journal, January 2011

  • Huang, Pinshane Y.; Ruiz-Vargas, Carlos S.; van der Zande, Arend M.
  • Nature, Vol. 469, Issue 7330, p. 389-392
  • DOI: 10.1038/nature09718

Extremely high thermal conductivity of graphene: Prospects for thermal management applications in nanoelectronic circuits
journal, April 2008

  • Ghosh, S.; Calizo, I.; Teweldebrhan, D.
  • Applied Physics Letters, Vol. 92, Issue 15, Article No. 151911
  • DOI: 10.1063/1.2907977

Grain Boundary Mapping in Polycrystalline Graphene
journal, March 2011

  • Kim, Kwanpyo; Lee, Zonghoon; Regan, William
  • ACS Nano, Vol. 5, Issue 3, p. 2142-2146
  • DOI: 10.1021/nn1033423

Carbon Nanotubes--the Route Toward Applications
journal, August 2002

  • Baughman, Ray H.; Zakhidov, Anvar A.; de Heer, Walt A.
  • Science, Vol. 297, Issue 5582, p. 787-792
  • DOI: 10.1126/science.1060928