Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals

Zhou, X. W.; Foster, M. E.; Yang, P.; Rodriguez, M. A.; Kim, H.; Cirignano, L. J.; Doty, F. P.

doi:10.1039/c9cp04560k

Title: Molecular dynamics discovery of an extraordinary ionic migration mechanism in dislocation-containing TlBr crystals

Journal Article · Fri Nov 01 00:00:00 EDT 2019 · Physical Chemistry Chemical Physics. PCCP

DOI:https://doi.org/10.1039/c9cp04560k· OSTI ID:1697980

^[1]; Foster, M. E. ^[1]; Yang, P. ^[2]; Rodriguez, M. A. ^[2]; Kim, H. ^[3]; Cirignano, L. J. ^[3]; Doty, F. P. ^[1]

Sandia National Lab. (SNL-CA), Livermore, CA (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Radiation Monitoring Devices, Watertown, MA (United States)

TlBr can surpass CZT as the leading semiconductor for γ- and X-radiation detection. Unfortunately, the optimum properties of TlBr quickly decay when an operating electrical field is applied. Quantum mechanical studies indicated that if this property degradation comes from the conventional mechanism of ionic migration of vacancies, then an unrealistically high vacancy concentration is required to account for the rapid aging of TlBr seen in experiments. Here, we have applied large scale molecular dynamics simulations to study the effects of dislocations on ionic migration of TlBr crystals under electrical fields. We found that electrical fields can drive the motion of edge dislocations in both slip and climb directions. These combined motions eject enormous vacancies in the dislocation trail. Both dislocation motion and a high vacancy concentration can account for the rapid aging of the TlBr detectors. These findings suggest that strengthening methods to pin dislocations should be explored to increase the lifetimes of TlBr crystals.

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Research Organization:: Sandia National Lab. (SNL-CA), Livermore, CA (United States); Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000; NA0003525

OSTI ID:: 1697980

Alternate ID(s):: OSTI ID: 1575289

Report Number(s):: SAND-2016-9994J; 648073

Journal Information:: Physical Chemistry Chemical Physics. PCCP, Vol. 22, Issue 2; ISSN 1463-9076

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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