Feasibility of band gap engineering of pyrite FeS2

Sun, Ruoshi; Ceder, Gerbrand

doi:10.1103/PhysRevB.84.245211

Title: Feasibility of band gap engineering of pyrite FeS₂

Authors:: Sun, Ruoshi; Ceder, Gerbrand

Publication Date:: Tue Dec 27 00:00:00 EST 2011

Sponsoring Org.:: USDOE

OSTI Identifier:: 1098483

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: 84 Journal Issue: 24; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Sun, Ruoshi, and Ceder, Gerbrand. Feasibility of band gap engineering of pyrite FeS2.  United States: N. p., 2011. 
Web.  doi:10.1103/PhysRevB.84.245211.

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                    Sun, Ruoshi, & Ceder, Gerbrand. Feasibility of band gap engineering of pyrite FeS2.  United States.  https://doi.org/10.1103/PhysRevB.84.245211

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                    Sun, Ruoshi, and Ceder, Gerbrand. Tue .  
"Feasibility of band gap engineering of pyrite FeS2".  United States.  https://doi.org/10.1103/PhysRevB.84.245211.

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@article{osti_1098483,

  title        = {Feasibility of band gap engineering of pyrite FeS2},

  author       = {Sun, Ruoshi and Ceder, Gerbrand},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.84.245211},

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

  number       = 24,

  volume       = 84,

  place        = {United States},

  year         = {Tue Dec 27 00:00:00 EST 2011},

  month        = {Tue Dec 27 00:00:00 EST 2011}

}

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Works referenced in this record:

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Title: Feasibility of band gap engineering of pyrite FeS2

Citation Formats

Surface reactivity of pyrite and related sulfides journal, January 2009

Generalized Gradient Approximation Made Simple journal, October 1996

Structure refinement of pyrite-type ruthenium disulfide, RuS2, and ruthenium diselenide, RuSe2 journal, November 1990

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance journal, June 2011

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment journal, March 2009

The preparation of pyrite solid solutions of the type FexCo1−xS2, CoxNi1−xS2, and CuxNi1−xS2 journal, July 1968

Efficient Band Gap Prediction for Solids journal, November 2010

Pulsed-laser hyperdoping and surface texturing for photovoltaics journal, June 2011

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

Transport Properties of Iron Dichalcogenides FeX 2 (X=S, Se and Te) journal, April 1998

Projector augmented-wave method journal, December 1994

On spinodal decomposition in elastically anisotropic epitaxial films of III‐V semiconductor alloys journal, December 1993

Hybrid functionals based on a screened Coulomb potential journal, May 2003

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Iron disulfide for solar energy conversion journal, May 1993

Mixed-cation transition metal pyrite dichalcogenides—High pressure synthesis and properties journal, April 1970

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Special points for Brillouin-zone integrations journal, June 1976

Specifying targets of future research in photovoltaic devices containing pyrite (FeS2) by numerical modelling journal, February 2002

Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds journal, February 1993

Electronegativity values from thermochemical data journal, June 1961

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

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Characterization of electrosynthesized iron diselenide thin films journal, November 2007

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

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium journal, May 1994

Crystal structure refinement of osmium(II) disulfide, OsS 2 journal, January 1992

Inhomogeneous Electron Gas journal, November 1964

The alloy theoretic automated toolkit: A user guide journal, December 2002

The Compressibility of Media under Extreme Pressures journal, September 1944

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] journal, June 2006

Band offsets and optical bowings of chalcopyrites and Zn‐based II‐VI alloys journal, September 1995

Resonant photoemission study of pyrite-type NiS 2 , CoS 2 and FeS 2 journal, December 1996

Special quasirandom structures journal, July 1990

Convergent real-space cluster expansion for configurational disorder in ionic systems journal, May 1995

Band parameters for III–V compound semiconductors and their alloys journal, June 2001

Ab initiomolecular dynamics for liquid metals journal, January 1993

Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells journal, March 1961

Spin transitions in the Fe x Mn 1 − x S 2 system journal, March 2006

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti journal, March 2010

Band-structure anomalies of the chalcopyrite semiconductors CuGa X 2 versus AgGa X 2 ( X = S and Se) and their alloys journal, May 2007

Electronic structure of 3d pyrite- and marcasite-type sulphides journal, October 1982

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

Title: Feasibility of band gap engineering of pyrite FeS₂

Surface reactivity of pyrite and related sulfides
journal, January 2009

Generalized Gradient Approximation Made Simple
journal, October 1996

Structure refinement of pyrite-type ruthenium disulfide, RuS2, and ruthenium diselenide, RuSe2
journal, November 1990

First-principles electronic structure and relative stability of pyrite and marcasite: Implications for photovoltaic performance
journal, June 2011

Materials Availability Expands the Opportunity for Large-Scale Photovoltaics Deployment
journal, March 2009

The preparation of pyrite solid solutions of the type FexCo1−xS2, CoxNi1−xS2, and CuxNi1−xS2
journal, July 1968

Efficient Band Gap Prediction for Solids
journal, November 2010

Pulsed-laser hyperdoping and surface texturing for photovoltaics
journal, June 2011

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

Transport Properties of Iron Dichalcogenides FeX ₂ (X=S, Se and Te)
journal, April 1998

Projector augmented-wave method
journal, December 1994

On spinodal decomposition in elastically anisotropic epitaxial films of III‐V semiconductor alloys
journal, December 1993

Hybrid functionals based on a screened Coulomb potential
journal, May 2003

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Iron disulfide for solar energy conversion
journal, May 1993

Mixed-cation transition metal pyrite dichalcogenides—High pressure synthesis and properties
journal, April 1970

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Special points for Brillouin-zone integrations
journal, June 1976

Specifying targets of future research in photovoltaic devices containing pyrite (FeS2) by numerical modelling
journal, February 2002

Pressure dependence of the elastic moduli in aluminum-rich Al-Li compounds
journal, February 1993

Electronegativity values from thermochemical data
journal, June 1961

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

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Characterization of electrosynthesized iron diselenide thin films
journal, November 2007

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

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

Crystal structure refinement of osmium(II) disulfide, OsS ₂
journal, January 1992

Inhomogeneous Electron Gas
journal, November 1964

The alloy theoretic automated toolkit: A user guide
journal, December 2002

The Compressibility of Media under Extreme Pressures
journal, September 1944

Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)]
journal, June 2006

Band offsets and optical bowings of chalcopyrites and Zn‐based II‐VI alloys
journal, September 1995

Resonant photoemission study of pyrite-type ${NiS}_{2}$ , ${CoS}_{2}$ and ${FeS}_{2}$
journal, December 1996

Special quasirandom structures
journal, July 1990

Convergent real-space cluster expansion for configurational disorder in ionic systems
journal, May 1995

Band parameters for III–V compound semiconductors and their alloys
journal, June 2001

Ab initiomolecular dynamics for liquid metals
journal, January 1993

Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells
journal, March 1961

Spin transitions in the ${Fe}_{x} {Mn}_{1 - x} S_{2}$ system
journal, March 2006

Generation and performance of special quasirandom structures for studying the elastic properties of random alloys: Application to Al-Ti
journal, March 2010

Band-structure anomalies of the chalcopyrite semiconductors $CuGa X_{2}$ versus $AgGa X_{2}$ ( $X = S$ and Se) and their alloys
journal, May 2007

Electronic structure of 3d pyrite- and marcasite-type sulphides
journal, October 1982

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