Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation

Ghasemi, S. Alireza and Lenosky, Thomas J. and Amsler, Maximilian and Sadeghi, Ali and Genovese, Luigi and Goedecker, Stefan. (2014) Energetic and vibrational analysis of hydrogenated silicon m vacancies above saturation. Physical review B: Condensed matter and materials physics, 90 (5). 054117.

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We present a systematic study on hydrogenated silicon m vacancies above saturation. For each system a global geometry optimization search for low-lying local minima is performed using a newly developed SiH tight binding model. Subsequently a large number of low-energy structures are examined by density functional calculations using a minimal basis set. Finally the energetically favorable structures are reexamined using a systematically extendable basis set with local, semilocal, and hybrid exchange-correlation functionals. Particular attention is paid to the divacancy to which the Raman peak at 3822 cm(-1) associated with the H-2 molecule had previously been assigned. Both the energetics and vibrational analysis of divacancy-related stable configurations suggest a revision of the above conclusion.
Faculties and Departments:05 Faculty of Science > Departement Physik > Physik > Physik (Goedecker)
UniBasel Contributors:Goedecker, Stefan
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:American Physical Society
Note:Publication type according to Uni Basel Research Database: Journal article
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Last Modified:16 Apr 2020 10:14
Deposited On:16 Apr 2020 10:14

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