  Cd1-xZnxTe (CZT) crystals are the leading semiconductors for radiation
detection, but their application is limited by the high cost of detector-grade
materials. High crystal costs primarily result from property non-uniformity
that causes low manufacturing yield. While tremendous efforts have been made in
the past to reduce Te inclusions / precipitates in CZT, this has not resulted
in an anticipated improvement in material property uniformity. Moreover, it is
recognized that in addition to Te particles, dislocation cells can also cause
electric field perturbation and the associated property non-uniformity. Further
improvement of the material, therefore, requires that dislocations in CZT
crystals be understood and controlled. Here we use a recently developed CZT
bond order potential to perform representative molecular dynamics simulations
to study configurations, energies, and mobilities of 29 different types of
possible dislocations in CdTe (i.e., x = 1) crystals. An efficient method to
derive activation free energies and activation volumes of thermally activated
dislocation motion will be explored. Our focus gives insight into understanding
important dislocations in the material, and gives guidance toward experimental
efforts for improving dislocation network structures in CZT crystals.
