Journal
PHYSICAL REVIEW B
Volume 106, Issue 18, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.106.184103
Keywords
-
Funding
- Academy of Finland
- [322832]
Ask authors/readers for more resources
Understanding the relation between structural disorder and localized states in phase-change memory materials is crucial for technological advances and fundamental understanding. Using computational simulations, this study investigates the impact of antisite defects on the spatial localization of electronic states in recrystallized models of Ge2Sb2Te5, identifying that specific defective atomic environments induce electron localization.
Understanding the relation between the structural disorder in the atomic geometry of the recrystallized state of phase-change memory materials and the localized states in the electronic structure is necessary not only for technological advances, but also essential to achieve a fundamental understanding of these materials. In this computational study, hybrid density-functional theory simulations are employed to ascertain the impact of antisite defects on the spatial localization of the electronic states in the bottom of the conduction band in recrystallized models of the prototypical phase-change material Ge2Sb2Te5. Te-Te homopolar bonds are the local defective atomic environments mainly responsible for the electron localization of the conduction-band-edge states in the simulated structures, while Sb-Te chains can also induce spatial localization. Unoccupied defect -related electronic states can emerge in the band gap during a crystallization event, while Sb-Sb homopolar bonds have been identified in the defect environment of a deep localized state.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available