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

Riccardo Rurali; Maurizia Palummo; Xavier Cartoixà

doi:https://doi.org/10.1103/PhysRevB.81.235304

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

Riccardo Rurali, Maurizia Palummo, Xavier Cartoixà

Department of Electronic Engineering

Research output: Contribution to journal › Article › Research › peer-review

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 language	English
Article number	235304
Journal	Physical Review B - Condensed Matter and Materials Physics
Volume	81
DOIs	https://doi.org/10.1103/PhysRevB.81.235304
Publication status	Published - 3 Jun 2010

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title = "Convergence study of neutral and charged defect formation energies in Si nanowires",

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. {\textcopyright} 2010 The American Physical Society.",

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AU - Rurali, Riccardo

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AU - Cartoixà, Xavier

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N2 - 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.

AB - 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.

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DO - https://doi.org/10.1103/PhysRevB.81.235304

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