Hydrogen/nitrogen/oxygen defect complexes in silicon from computational searches

Physics – Condensed Matter – Materials Science

Scientific paper

Rate now

  [ 0.00 ] – not rated yet Voters 0   Comments 0

Details

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.

No associations

LandOfFree

Say what you really think

Search LandOfFree.com for scientists and scientific papers. Rate them and share your experience with other people.

Rating

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.

Rate now

     

Profile ID: LFWR-SCP-O-370308

  Search
All data on this website is collected from public sources. Our data reflects the most accurate information available at the time of publication.