Physics – Condensed Matter – Materials Science
Scientific paper
2009-08-12
Phys. Rev. B 80, 144112 (2009)
Physics
Condensed Matter
Materials Science
9 pages, 13 figures
Scientific paper
10.1103/PhysRevB.80.144112
Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We find new lowest-energy structures for several defects: the triple-oxygen defect, {3O}, triple oxygen with a nitrogen atom, {N, 3O}, triple nitrogen with an oxygen atom, {3N,O}, double hydrogen and an oxygen atom, {2H,O}, double hydrogen and oxygen atoms, {2H,2O} and four hydrogen/nitrogen/oxygen complexes, {H,N,O}, {2H,N,O}, {H,2N,O} and {H,N,2O}. We find that some defects form analogous structures when an oxygen atom is replaced by a NH group, for example, {H,N,2O} and {3O}, and {H,N} and {O}. We compare defect formation energies obtained using different oxygen chemical potentials and investigate the relative abundances of the defects.
Morris Andrew J.
Needs Richard J.
Pickard Chris J.
No associations
LandOfFree
Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-370308