11:30 AM - 11:45 AM
[18a-D103-10] Structure Database Analysis for Irradiation Induced Defect in Silicon Crystal using Ab Initio Random Structure Searching
Keywords:materials informatics, random structure searching, global data analysis
A novel method to analyze semiconductor crystal defect, structure database analysis through Ab Initio Random Structure Searching (AIRSS) was presented.
For target system, we prepared irradiation induced defects in silicon crystal. To reproduce damage caused by electron irradiation, we introduced random atom placing region at the center of bulk model. In addition, we set repulsive sphere to make random generation more sensible. Initial structure searching calculation was implemented on each target system by approx. 100 times. And then, through statistical analysis, representative model of each similar group was selected and finalize calculation was executed.
From results, for example, we yielded fourfold coordinated defects complex in the system that monovacancy is representative most-stable defect. As thus, we demonstrated the usability of this method for global structure data analysis of semiconductor defects.
We will present about calculations for proton irradiation and comparison results with electron irradiation.
For target system, we prepared irradiation induced defects in silicon crystal. To reproduce damage caused by electron irradiation, we introduced random atom placing region at the center of bulk model. In addition, we set repulsive sphere to make random generation more sensible. Initial structure searching calculation was implemented on each target system by approx. 100 times. And then, through statistical analysis, representative model of each similar group was selected and finalize calculation was executed.
From results, for example, we yielded fourfold coordinated defects complex in the system that monovacancy is representative most-stable defect. As thus, we demonstrated the usability of this method for global structure data analysis of semiconductor defects.
We will present about calculations for proton irradiation and comparison results with electron irradiation.