Extended antisite defects in tetrahedrally bonded semiconductors

Zawadzki, Paweł; Zakutayev, Andriy; Lany, Stephan

doi:10.1103/PhysRevB.92.201204

Title: Extended antisite defects in tetrahedrally bonded semiconductors

Authors:: Zawadzki, Paweł; Zakutayev, Andriy; Lany, Stephan

Publication Date:: Fri Nov 20 00:00:00 EST 2015

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

OSTI Identifier:: 1226674

Grant/Contract Number:: AC36-08GO28308

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 92 Journal Issue: 20; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Zawadzki, Paweł, Zakutayev, Andriy, and Lany, Stephan. Extended antisite defects in tetrahedrally bonded semiconductors.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.92.201204.

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                    Zawadzki, Paweł, Zakutayev, Andriy, & Lany, Stephan. Extended antisite defects in tetrahedrally bonded semiconductors.  United States.  https://doi.org/10.1103/PhysRevB.92.201204

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                    Zawadzki, Paweł, Zakutayev, Andriy, and Lany, Stephan. Fri .  
"Extended antisite defects in tetrahedrally bonded semiconductors".  United States.  https://doi.org/10.1103/PhysRevB.92.201204.

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@article{osti_1226674,

  title        = {Extended antisite defects in tetrahedrally bonded semiconductors},

  author       = {Zawadzki, Paweł and Zakutayev, Andriy and Lany, Stephan},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.92.201204},

  journal      = {Physical Review B},

  number       = 20,

  volume       = 92,

  place        = {United States},

  year         = {Fri Nov 20 00:00:00 EST 2015},

  month        = {Fri Nov 20 00:00:00 EST 2015}

}

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Works referenced in this record:

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Title: Extended antisite defects in tetrahedrally bonded semiconductors

Citation Formats

A low-temperature order-disorder transition in Cu 2 ZnSnS 4 thin films journal, January 2014

Effects of Disorder on Carrier Transport in Cu 2 SnS 3 journal, October 2015

Non-equilibrium origin of high electrical conductivity in gallium zinc oxide thin films journal, December 2013

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the G W Approach for the Silicon Self-Interstitial journal, January 2009

Convergence of density and hybrid functional defect calculations for compound semiconductors journal, September 2013

Why are kesterite solar cells not 20% efficient? journal, May 2013

Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency journal, November 2013

Dopant and defect energetics: Si in GaAs journal, March 1993

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] journal, February 1997

Control of Doping in Cu 2 SnS 3 through Defects and Alloying journal, August 2014

Evaluation of photovoltaic materials within the Cu-Sn-S family journal, December 2013

Intrinsic D X Centers in Ternary Chalcopyrite Semiconductors journal, January 2008

The crystal structure of kesterite type compounds: A neutron and X-ray diffraction study journal, June 2011

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion journal, October 1991

Intrinsic stoichiometry and oxygen-induced p -type conductivity of pyrite FeS 2 journal, July 2011

First-principles calculations for point defects in solids journal, March 2014

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

Structural diversity and electronic properties of Cu 2 Sn X 3 ( X = S , Se): A first-principles investigation journal, August 2011

Relations between the Concentrations of Imperfections in Crystalline Solids book, January 1956

Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and I-III-VI 2 compounds journal, April 2009

Defect physics of the CuInSe 2 chalcopyrite semiconductor journal, April 1998

The nature of electrostatic potential fluctuations in Cu 2 ZnSnS 4 and their role on photovoltaic device performance journal, November 2013

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

Kësterite thin films for photovoltaics : a review journal, January 2012

Ab initio calculations on the defect structure of β -Ga 2 O 3 journal, June 2013

Entropy-Driven Clustering in Tetrahedrally Bonded Multinary Materials journal, March 2015

Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology journal, September 2010

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Band tailing and efficiency limitation in kesterite solar cells journal, September 2013

Blue Luminescence of ZnO Nanoparticles Based on Non-Equilibrium Processes: Defect Origins and Emission Controls journal, February 2010

Intrinsic defects and dopability of zinc phosphide journal, May 2012

Intrinsic point defects and complexes in the quaternary kesterite semiconductor Cu 2 ZnSnS 4 journal, June 2010

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Deep electron traps and origin of p -type conductivity in the earth-abundant solar-cell material Cu 2 ZnSnS 4 journal, April 2013

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A low-temperature order-disorder transition in Cu ₂ ZnSnS ₄ thin films
journal, January 2014

Effects of Disorder on Carrier Transport in ${Cu}_{2} {SnS}_{3}$
journal, October 2015

Non-equilibrium origin of high electrical conductivity in gallium zinc oxide thin films
journal, December 2013

Defect Formation Energies without the Band-Gap Problem: Combining Density-Functional Theory and the $G W$ Approach for the Silicon Self-Interstitial
journal, January 2009

Convergence of density and hybrid functional defect calculations for compound semiconductors
journal, September 2013

Why are kesterite solar cells not 20% efficient?
journal, May 2013

Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency
journal, November 2013

Dopant and defect energetics: Si in GaAs
journal, March 1993

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]
journal, February 1997

Control of Doping in Cu ₂ SnS ₃ through Defects and Alloying
journal, August 2014

Evaluation of photovoltaic materials within the Cu-Sn-S family
journal, December 2013

Intrinsic $D X$ Centers in Ternary Chalcopyrite Semiconductors
journal, January 2008

The crystal structure of kesterite type compounds: A neutron and X-ray diffraction study
journal, June 2011

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

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
journal, October 1991

Intrinsic stoichiometry and oxygen-induced $p$ -type conductivity of pyrite FeS $_{2}$
journal, July 2011

First-principles calculations for point defects in solids
journal, March 2014

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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Structural diversity and electronic properties of Cu $_{2}$ Sn $X_{3}$ ( $X = S$ , Se): A first-principles investigation
journal, August 2011

Relations between the Concentrations of Imperfections in Crystalline Solids
book, January 1956

Electronic structure and stability of quaternary chalcogenide semiconductors derived from cation cross-substitution of II-VI and ${I-III-VI}_{2}$ compounds
journal, April 2009

Defect physics of the ${CuInSe}_{2}$ chalcopyrite semiconductor
journal, April 1998

The nature of electrostatic potential fluctuations in Cu ₂ ZnSnS ₄ and their role on photovoltaic device performance
journal, November 2013

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

Kësterite thin films for photovoltaics : a review
journal, January 2012

Ab initio calculations on the defect structure of $β$ -Ga $_{2}$ O $_{3}$
journal, June 2013

Entropy-Driven Clustering in Tetrahedrally Bonded Multinary Materials
journal, March 2015

Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology
journal, September 2010

Correcting density functional theory for accurate predictions of compound enthalpies of formation: Fitted elemental-phase reference energies
journal, March 2012

Physics of Semiconductor Devices
book, January 2007

Defect energetics in ZnO: A hybrid Hartree-Fock density functional study
journal, June 2008

Band tailing and efficiency limitation in kesterite solar cells
journal, September 2013

Blue Luminescence of ZnO Nanoparticles Based on Non-Equilibrium Processes: Defect Origins and Emission Controls
journal, February 2010

Intrinsic defects and dopability of zinc phosphide
journal, May 2012

Intrinsic point defects and complexes in the quaternary kesterite semiconductor ${Cu}_{2} {ZnSnS}_{4}$
journal, June 2010

Defect formation and phase stability of ${Cu}_{2} {ZnSnS}_{4}$ photovoltaic material
journal, March 2010

Deep electron traps and origin of $p$ -type conductivity in the earth-abundant solar-cell material Cu $_{2}$ ZnSnS $_{4}$
journal, April 2013

Model of native point defect equilibrium in Cu ₂ ZnSnS ₄ and application to one-zone annealing
journal, September 2013