Title: Melt-Growth Dynamics in CdTe Crystals

Abstract

We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt growth dynamics and fine scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively incorrect behavior due to the lack of an interatomic potential capable of predicting both crystalline growth and property trends of many transitional structures encountered during the melt → crystal transformation. Here, we demonstrate successful molecular dynamics simulations of melt growth in CdTe using a BOP that significantly improves over other potentials on property trends of different phases. Our simulations result in a detailed understanding of defect formation during the melt growth process. Equally important, we show that the new BOP enables defect formation mechanisms to be studied at a scale level comparable to empirical molecular dynamics simulation methods with a fidelity level approaching quantum-mechanical methods.

Authors:

Zhou, X. W.; Ward, D. K.; Wong, B. M.; Doty, F. P.

Publication Date:

Fri Jun 15 00:00:00 EDT 2012

Research Org.:

Sandia National Lab. (SNL-CA), Livermore, CA (United States)

Sponsoring Org.:

USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:

1176932

Alternate Identifier(s):

OSTI ID: 1103573; OSTI ID: 1171376

Grant/Contract Number:  

AC04-94AL85000

Resource Type:

Published Article

Journal Name:

Physical Review Letters

Additional Journal Information:

Journal Volume: 108; Journal Issue: 24; Journal ID: ISSN 0031-9007

Publisher:

American Physical Society

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE