jz9b02918_si_001.zip (13.87 MB)
Hole-Induced Spontaneous Mutual Annihilation of Dislocation Pairs
dataset
posted on 2019-11-19, 17:08 authored by Yelong Wu, Guangde Chen, Jinying Yu, Dan Wang, Chao Ma, Chen Li, Stephen J. Pennycook, Yanfa Yan, Su-Huai WeiDislocations are always observed during crystal growth,
and it
is usually desirable to reduce the dislocation density in high-quality
crystals. Here, the annihilation process of the 30° Shockley
partial dislocation pairs in CdTe is studied by first-principles calculations.
We found that the dislocations can glide relatively easily due to
the weak local bonding. Our systematic study of the slipping mechanism
of the dislocations suggests that the energy barrier for the annihilation
process is low. Band structure calculations reveal that the band bending
caused by the charge transfer between the two dislocation cores depends
on the core–core distance. A simple linear model is proposed
to describe the mechanism of formation of the dislocation pair. More
importantly, we demonstrate that hole injection can affect the core
structure, increase the mobility, and eventually trigger a spontaneous
mutual annihilation, which could be employed as a possible facile
way to reduce the dislocation density.