Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 24, Issue 5, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/0953-8984/24/5/055505
Keywords
-
Categories
Funding
- National Science Foundation [DMR 10-1006184]
- Office of Science, Office of Basic Energy Sciences, Division of Materials Sciences and Engineering Division, US Department of Energy [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien [1006184] Funding Source: National Science Foundation
- Division Of Materials Research [1006184] Funding Source: National Science Foundation
Ask authors/readers for more resources
We present a first principles study of boron and phosphorus substitutional defects in Si-XII. Recent results from nanoindentation experiments reveal that the Si-XII phase is semiconducting and has the interesting property that it can be doped n-and p-type at room temperature without an annealing step. Using the hybrid functional of Heyd, Scuseria and Ernzerhof (HSE), we examine the formation energies of the B and P defects at the two distinct atomic sites in Si-XII to find on which site the substitutional defects are more easily accommodated. We also estimate the thermodynamic transition levels of each defect in its relevant charge states. The hybrid calculations also give an independent prediction that Si-XII is semiconducting, in agreement with recent experimental data.
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