Next Article in Journal
Hierarchical Porous Carbon Derived from Sichuan Pepper for High-Performance Symmetric Supercapacitor with Decent Rate Capability and Cycling Stability
Next Article in Special Issue
Interaction in [email protected] and Li+@Fullerenes: First Principle Insights to Li-Based Endohedral Fullerenes
Previous Article in Journal
Remote Magnetic Control of Autophagy in Mouse B-Lymphoma Cells with Iron Oxide Nanoparticles
Previous Article in Special Issue
Computational Screening of Metal–Organic Framework Membranes for the Separation of 15 Gas Mixtures
Article Menu

Export Article

Open AccessArticle
Nanomaterials 2019, 9(4), 552; https://doi.org/10.3390/nano9040552

Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe

1
Department of Electrical and Computer Engineering, University of Texas at El Paso, El Paso, TX 79968, USA
2
Mechanics of Materials Department, Sandia National Laboratories, Livermore, CA 94550, USA
*
Author to whom correspondence should be addressed.
Received: 27 February 2019 / Revised: 18 March 2019 / Accepted: 22 March 2019 / Published: 4 April 2019
(This article belongs to the Special Issue Computational Materials Design for Renewable Energy Applications)
  |  
PDF [1713 KB, uploaded 4 April 2019]
  |  

Abstract

Molecular dynamics (MD) simulations have been applied to study mobilities of Σ3, Σ7 and Σ11 grain boundaries in CdTe. First, an existing MD approach to drive the motion of grain boundaries in face-centered-cubic and body-centered-cubic crystals was generalized for arbitrary crystals. MD simulations were next performed to calculate grain boundary velocities in CdTe crystals at different temperatures, driving forces, and grain boundary terminations. Here a grain boundary is said to be Te-terminated if its migration encounters sequentially C d · T e C d · T e … planes, where “·” and “−” represent short and long spacing respectively. Likewise, a grain boundary is said to be Cd-terminated if its migration encounters sequentially T e · C d T e · C d … planes. Grain boundary mobility laws, suitable for engineering time and length scales, were then obtained by fitting the MD results to Arrhenius equation. These studies indicated that the Σ3 grain boundary has significantly lower mobility than the Σ7 and Σ11 grain boundaries. The Σ7 Te-terminated grain boundary has lower mobility than the Σ7 Cd-terminated grain boundary, and that the Σ11 Cd-terminated grain boundary has lower mobility than the Σ11 Te-terminated grain boundary. View Full-Text
Keywords: Molecular Dynamics; Grain Boundaries; CdTe solar cells; thin films Molecular Dynamics; Grain Boundaries; CdTe solar cells; thin films
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
SciFeed

Share & Cite This Article

MDPI and ACS Style

Aguirre, R.; Abdullah, S.; Zhou, X.; Zubia, D. Molecular Dynamics Calculations of Grain Boundary Mobility in CdTe. Nanomaterials 2019, 9, 552.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Nanomaterials EISSN 2079-4991 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top