Convergence study of neutral and charged defect formation energies in Si nanowires

Riccardo Rurali, Maurizia Palummo, Xavier Cartoixà

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27 Citations (Scopus)

Abstract

We present a systematic study of the convergence with the supercell size of the defect formation energy of a substitutional Al impurity in a Si nanowire within density-functional theory. We discuss the case of neutral and charged impurities, highlighting the importance, in the presence of ionized defects and periodic boundary conditions, of including a Madelung-like correction to the total energy in order to get correct results, which cannot be obtained by the simple use of a large vacuum buffer layer or an extrapolation thereof. © 2010 The American Physical Society.
Original languageEnglish
Article number235304
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
DOIs
Publication statusPublished - 3 Jun 2010

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