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Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon

Akbari Roshan, Kamyar and Khajeh Talkhoncheh, Mahdi and Mueller, Jonathan E. and Goddard, William A., III and van Duin, Adri C. T. (2021) Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon. Journal of Physical Chemistry C, 125 (35). pp. 19455-19466. ISSN 1932-7447. doi:10.1021/acs.jpcc.1c04178.

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Transition-metal impurities such as nickel, copper, and iron in solid-state materials like silicon have a significant impact on the electrical performance of integrated circuits and solar cells. To study the impact of copper impurities inside bulk silicon on the electrical properties of the material, one needs to understand the configurational space of copper atoms incorporated inside the silicon lattice. In this work, we developed a ReaxFF reactive force field and used it to perform molecular dynamics simulations on models with up to 762 atoms to study the various configurations of individual and crystalline clusters of copper atoms inside bulk silicon by examining copper’s diffusional behavior in silicon. The ReaxFF Cu/Si parameter set was developed by training against density functional theory (DFT) data, including the energy barrier for an individual Cu atom traveling inside a silicon lattice. We found that the diffusion of copper atoms is dependent on temperature. Moreover, we show that individual copper atoms start to form clusters inside bulk silicon at temperatures above 500 K. Our simulation results provide a comprehensive understanding of the effects of temperature and copper concentration on the formation of copper clusters inside a silicon lattice. Finally, the stress–strain relationship of Cu/Si compounds under uniaxial tensile loading has been obtained. Our results indicate a decrease in the elastic modulus with increasing Cu-impurity concentration. We observe spontaneous microcracking of the Si during the stress–strain tests as a consequence of the formation of a small Cu cluster adjacent to the Si surface.

Item Type:Article
Related URLs:
URLURL TypeDescription
Akbari Roshan, Kamyar0000-0001-8343-0142
Mueller, Jonathan E.0000-0001-8811-8799
Goddard, William A., III0000-0003-0097-5716
van Duin, Adri C. T.0000-0002-3478-4945
Additional Information:© 2021 American Chemical Society. Received 11 May 2021. Revised1 3 August 2021. Published online 30 August 2021. This work was supported by NSF DMR grant #DMR-1842952. KR, MT and ACTvD acknowledge the support by a grant from the U.S. Army Research Laboratory through the Collaborative Research Alliance (CRA) for Multi-Scale Multidisciplinary Modeling of Electronic Materials (MSME) under Cooperative Agreement No. W911NF- 12-2-0023. Computations for this research were performed on the Pennsylvania State University’s Institute for Cyber ScienceAdvanced Cyber Infrastructure (ICS-ACI). W.A.G. and J.E.M. were supported by NSF (CBET-1805022). The authors declare no competing financial interest.
Funding AgencyGrant Number
Army Research Office (ARO)W911NF-12-2-0023
Subject Keywords:Copper, Diffusion, Metal clusters, Lattices, Silicon
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Issue or Number:35
Record Number:CaltechAUTHORS:20210831-184319829
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Official Citation:Development of the ReaxFF Reactive Force Field for Cu/Si Systems with Application to Copper Cluster Formation during Cu Diffusion Inside Silicon. Kamyar Akbari Roshan, Mahdi Khajeh Talkhoncheh, Jonathan E. Mueller, William A. Goddard, and Adri C. T. van Duin. The Journal of Physical Chemistry C 2021 125 (35), 19455-19466; DOI: 10.1021/acs.jpcc.1c04178
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:110639
Deposited By: George Porter
Deposited On:31 Aug 2021 19:08
Last Modified:19 Oct 2021 18:48

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