Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions

Chan, Tzu-Liang; Lee, Alex J.; Chelikowsky, James R.

doi:10.1103/PhysRevB.91.235445

Title: Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions

Authors:: Chan, Tzu-Liang; Lee, Alex J.; Chelikowsky, James R.

Publication Date:: Thu Jun 25 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1198536

Grant/Contract Number:: FG02-06ER46286; SC0008877

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 91 Journal Issue: 23; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Chan, Tzu-Liang, Lee, Alex J., and Chelikowsky, James R. Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.235445.

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                    Chan, Tzu-Liang, Lee, Alex J., & Chelikowsky, James R. Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions.  United States.  https://doi.org/10.1103/PhysRevB.91.235445

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                    Chan, Tzu-Liang, Lee, Alex J., and Chelikowsky, James R. Thu .  
"Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions".  United States.  https://doi.org/10.1103/PhysRevB.91.235445.

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@article{osti_1198536,

  title        = {Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions},

  author       = {Chan, Tzu-Liang and Lee, Alex J. and Chelikowsky, James R.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.91.235445},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 23,

  volume       = 91,

  place        = {United States},

  year         = {Thu Jun 25 00:00:00 EDT 2015},

  month        = {Thu Jun 25 00:00:00 EDT 2015}

}

Copy to clipboard

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Title: Ionization of a P-doped Si(111) nanofilm using two-dimensional periodic boundary conditions

Citation Formats

Which electronic structure method for the study of defects: A commentary journal, August 2010

Theory of Defects in One-Dimensional Systems: Application to Al-Catalyzed Si Nanowires journal, February 2009

Local electrostatic moments and periodic boundary conditions journal, July 1999

Exact Coulomb cutoff technique for supercell calculations journal, May 2006

Computing surface dipoles and potentials of self-assembled monolayers from first principles journal, August 2006

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations journal, January 2009

Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of ( H 2 O ) 2 journal, July 1993

Periodic boundary conditions in ab initio calculations journal, February 1995

Momentum-space formalism for the total energy of solids journal, November 1979

Proof that ∂ E ∂ n i = ε in density-functional theory journal, December 1978

Density-functional theory of the band gap journal, September 1985

Efficacious Form for Model Pseudopotentials journal, May 1982

Advances in electronic structure methods for defects and impurities in solids journal, November 2010

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs journal, December 2008

Truncation of periodic image interactions for confined systems journal, June 2006

Deep electronic gap levels induced by isovalent P and As impurities in GaN journal, July 1998

Convergence study of neutral and charged defect formation energies in Si nanowires journal, June 2010

Density-Functional Theory of the Energy Gap journal, November 1983

Dipole correction for surface supercell calculations journal, May 1999

A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters journal, February 1999

An effective capacitance model for computing the electronic properties of charged defects in crystals journal, June 2014

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems journal, August 2008

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach journal, March 2006

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Efficient pseudopotentials for plane-wave calculations journal, January 1991

MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries journal, November 2002

Nanoelectronics from the bottom up journal, November 2007

Density functional study of small aqueous Be2+ clusters journal, July 1995

Computational studies of doped nanostructures journal, March 2011

Controlling Diffusion of Lithium in Silicon Nanostructures journal, March 2010

Multigate transistors as the future of classical metal–oxide–semiconductor field-effect transistors journal, November 2011

The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method journal, February 1985

Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant journal, January 2006

n -type doping of CuIn Se 2 and CuGa Se 2 journal, July 2005

Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110) journal, December 2003

Electrostatics in periodic boundary conditions and real-space corrections journal, March 2008

Inhomogeneous Electron Gas journal, November 1964

Capacitance of metallic and semiconducting nanowires examined by first-principles calculations journal, December 2012

Cohesion at a crystal surface journal, January 1928

Charged Local Defects in Extended Systems journal, February 2000

Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects journal, December 2006

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) journal, December 1992

Electrostatic decoupling of periodic images of plane‐wave‐expanded densities and derived atomic point charges journal, November 1995

Charged dopants in semiconductor nanowires under partially periodic boundary conditions journal, June 2011

Selective Probing and Imaging of Cells with Single Walled Carbon Nanotubes as Near-Infrared Fluorescent Molecules journal, February 2008

Wave-Number-Dependent Dielectric Function of Semiconductors journal, December 1962

Which electronic structure method for the study of defects: A commentary
journal, August 2010

Theory of Defects in One-Dimensional Systems: Application to Al-Catalyzed Si Nanowires
journal, February 2009

Local electrostatic moments and periodic boundary conditions
journal, July 1999

Exact Coulomb cutoff technique for supercell calculations
journal, May 2006

Computing surface dipoles and potentials of self-assembled monolayers from first principles
journal, August 2006

Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations
journal, January 2009

Born-Oppenheimer molecular-dynamics simulations of finite systems: Structure and dynamics of ( $H_{2}$ O $)_{2}$
journal, July 1993

Periodic boundary conditions in ab initio calculations
journal, February 1995

Momentum-space formalism for the total energy of solids
journal, November 1979

Proof that $\frac{\partial E}{\partial n_{i}} = ε$ in density-functional theory
journal, December 1978

Density-functional theory of the band gap
journal, September 1985

Efficacious Form for Model Pseudopotentials
journal, May 1982

Advances in electronic structure methods for defects and impurities in solids
journal, November 2010

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008

Truncation of periodic image interactions for confined systems
journal, June 2006

Deep electronic gap levels induced by isovalent P and As impurities in GaN
journal, July 1998

Convergence study of neutral and charged defect formation energies in Si nanowires
journal, June 2010

Density-Functional Theory of the Energy Gap
journal, November 1983

Dipole correction for surface supercell calculations
journal, May 1999

A reciprocal space based method for treating long range interactions in ab initio and force-field-based calculations in clusters
journal, February 1999

An effective capacitance model for computing the electronic properties of charged defects in crystals
journal, June 2014

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems
journal, August 2008

First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
journal, March 2006

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Efficient pseudopotentials for plane-wave calculations
journal, January 1991

MMM2D: A fast and accurate summation method for electrostatic interactions in 2D slab geometries
journal, November 2002

Nanoelectronics from the bottom up
journal, November 2007

Density functional study of small aqueous Be2+ clusters
journal, July 1995

Computational studies of doped nanostructures
journal, March 2011

Controlling Diffusion of Lithium in Silicon Nanostructures
journal, March 2010

Multigate transistors as the future of classical metal–oxide–semiconductor field-effect transistors
journal, November 2011

The energy and elastic dipole tensor of defects in ionic crystals calculated by the supercell method
journal, February 1985

Managing the supercell approximation for charged defects in semiconductors: Finite-size scaling, charge correction factors, the band-gap problem, and the ab initio dielectric constant
journal, January 2006

$n$ -type doping of $CuIn {Se}_{2}$ and $CuGa {Se}_{2}$
journal, July 2005

Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110)
journal, December 2003

Electrostatics in periodic boundary conditions and real-space corrections
journal, March 2008

Inhomogeneous Electron Gas
journal, November 1964

Capacitance of metallic and semiconducting nanowires examined by first-principles calculations
journal, December 2012

Cohesion at a crystal surface
journal, January 1928

Charged Local Defects in Extended Systems
journal, February 2000

Comparison of two methods for circumventing the Coulomb divergence in supercell calculations for charged point defects
journal, December 2006

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111)
journal, December 1992

Electrostatic decoupling of periodic images of plane‐wave‐expanded densities and derived atomic point charges
journal, November 1995

Charged dopants in semiconductor nanowires under partially periodic boundary conditions
journal, June 2011

Selective Probing and Imaging of Cells with Single Walled Carbon Nanotubes as Near-Infrared Fluorescent Molecules
journal, February 2008

Wave-Number-Dependent Dielectric Function of Semiconductors
journal, December 1962