Ti-H and Ni-H interactions in Si: First-principles theory

D. J. Backlund, S. K. Estreicher

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

1 Scopus citations


Hydrogen is commonly used to remove (or at least reduce) the electrical activity of numerous defects and impurities in Si. Although hydrogenation works quite well for many defects, it has generally been unsuccessful with transition metal (TM) impurities. A number of {TM,Hn} complexes have been detected using optical or electrical techniques. Even though the gap levels of the isolated TM shift upon hydrogenation, many {TM,Hn} complexes remain electrically active. The nature of the complexes responsible for specific DLTS lines is generally not known, and the number of H interstitials in a given complex is assumed. We have performed systematic first-principles calculations involving Ti-H and Ni-H interactions in Si, assuming both interstitial and substitutional sites for the TM. The equilibrium configurations, binding energies, and approximate gap levels of all the {Ti,Hn} and {Ni,Hn} complexes are calculated.

Original languageEnglish
Title of host publicationDefects in Inorganic Photovoltaic Materials
Number of pages6
StatePublished - 2010
Event2010 MRS Spring Meeting - San Francisco, CA, United States
Duration: Apr 5 2010Apr 9 2010

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Conference2010 MRS Spring Meeting
Country/TerritoryUnited States
CitySan Francisco, CA


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