Carrier density control in Cu 2 HgGeTe 4 and discovery of Hg 2 GeTe 4 via phase boundary mapping

Ortiz, Brenden R.; Gordiz, Kiarash; Gomes, Lídia C.; Braden, Tara; Adamczyk, Jesse M.; Qu, Jiaxing; Ertekin, Elif; Toberer, Eric S.

doi:10.1039/C8TA10332A

Title: Carrier density control in Cu ₂ HgGeTe ₄ and discovery of Hg ₂ GeTe ₄ via phase boundary mapping

Abstract

Phase boundary mapping in Cu ₂ HgGeTe ₄ allows discovery of Hg ₂ GeTe ₄ and further enables carrier density control over 4 orders of magnitude.

Authors:

^[1]; Gordiz, Kiarash ^[1]; Gomes, Lídia C. ^[2];

^[1]; Adamczyk, Jesse M. ^[1]; Qu, Jiaxing ^[2];

^[2];

^[1]

Colorado School of Mines, Golden, USA
University of Illinois at Urbana-Champaign, Urbana, USA, National Center for Supercomputing Applications, Urbana

Publication Date:: 2019-01-02

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

OSTI Identifier:: 1485702

Grant/Contract Number:: AC02-06CH11357

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Materials Chemistry. A

Additional Journal Information:: Journal Name: Journal of Materials Chemistry. A Journal Volume: 7 Journal Issue: 2; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry (RSC)

Country of Publication:: United Kingdom

Language:: English

Citation Formats


                    Ortiz, Brenden R., Gordiz, Kiarash, Gomes, Lídia C., Braden, Tara, Adamczyk, Jesse M., Qu, Jiaxing, Ertekin, Elif, and Toberer, Eric S. Carrier density control in Cu 2 HgGeTe 4 and discovery of Hg 2 GeTe 4 via phase boundary mapping.  United Kingdom: N. p., 2019. 
Web.  doi:10.1039/C8TA10332A.

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                    Ortiz, Brenden R., Gordiz, Kiarash, Gomes, Lídia C., Braden, Tara, Adamczyk, Jesse M., Qu, Jiaxing, Ertekin, Elif, & Toberer, Eric S. Carrier density control in Cu 2 HgGeTe 4 and discovery of Hg 2 GeTe 4 via phase boundary mapping.  United Kingdom.  https://doi.org/10.1039/C8TA10332A

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                    Ortiz, Brenden R., Gordiz, Kiarash, Gomes, Lídia C., Braden, Tara, Adamczyk, Jesse M., Qu, Jiaxing, Ertekin, Elif, and Toberer, Eric S. Wed .  
"Carrier density control in Cu 2 HgGeTe 4 and discovery of Hg 2 GeTe 4 via phase boundary mapping".  United Kingdom.  https://doi.org/10.1039/C8TA10332A.

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@article{osti_1485702,

  title        = {Carrier density control in Cu 2 HgGeTe 4 and discovery of Hg 2 GeTe 4 via phase boundary mapping},

  author       = {Ortiz, Brenden R. and Gordiz, Kiarash and Gomes, Lídia C. and Braden, Tara and Adamczyk, Jesse M. and Qu, Jiaxing and Ertekin, Elif and Toberer, Eric S.},

  abstractNote = {Phase boundary mapping in Cu 2 HgGeTe 4 allows discovery of Hg 2 GeTe 4 and further enables carrier density control over 4 orders of magnitude.},

  doi          = {10.1039/C8TA10332A},

  journal      = {Journal of Materials Chemistry. A},

  number       = 2,

  volume       = 7,

  place        = {United Kingdom},

  year         = {2019},

  month        = {1}

}

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Specific membrane transport of mercury as [Hg(SCN){sub 4}]{sup 2{minus}} ion using K{sup +}-dibenzo-18-crown-6 as carrier

Journal Article Jabbari, A ; Chaldavi, H ; Shamsipur, M - Separation Science and Technology

Potassium-dibenzo-18-crown-6 complex cation was used as carrier for the uphill transport of mercury as [Hg(SCN){sub 4}]{sup 2{minus}} complex anion through a chloroform membrane system. By using 0.2 mol/L EDTA as a metal ion acceptor in the receiving phase at the optimized pH of 10.0, the amount of mercury transport through the liquid membrane after 120 minutes was 94.2 {+-} 0.7%. The selectivity and efficiency of mercury transport from aqueous solutions containing equimolar mixtures of Co{sup 2+}, Ni{sup 2+}, Cu{sup 2+}, Zn{sup 2+}, Pb{sup 2+}, and Cd{sup 2+} ions were investigated. in the presence of 0.05 mol/L EDTA at pH 3.2more »« less
https://doi.org/10.1081/SS-100100782

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Title: Carrier density control in Cu ₂ HgGeTe ₄ and discovery of Hg ₂ GeTe ₄ via phase boundary mapping

First-principles calculation of defect formation energy in chalcopyrite-type CuInSe2, CuGaSe2 and CuAlSe2
journal, November 2005

Roles of sodium induced defects in CuInSe2 by first principles calculation
journal, November 2009

Description du système ternaire CuGeTe
journal, February 1977

A phenomenological model for systematization and prediction of doping limits in II–VI and I–III–VI2 compounds
journal, March 1998

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journal, October 2017

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journal, January 2010

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journal, May 2013

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journal, February 2000

Projector augmented-wave method
journal, December 1994

Thermal Annealing Effects on P-Type Mg-Doped GaN Films
journal, February 1992

Effects of Na on the electrical and structural properties of CuInSe2
journal, May 1999

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

Fundamental doping limits in wide gap II–VI compounds
journal, February 1996

Thermoelectric properties of indium doped Cu2CdSnSe4
journal, May 2016

Practical doping principles
journal, July 2003

Thermoelectric properties of Ag ₁₋ _x GaTe ₂ with chalcopyrite structure
journal, August 2011

Enhanced thermoelectric performance in Cd doped CuInTe ₂ compounds
journal, April 2014

The Cu−Ge (Copper-Germanium) system
journal, February 1986

Phase diagram of In–Co–Sb system and thermoelectric properties of In-containing skutterudites
journal, January 2014

Defect physics of the kesterite thin-film solar cell absorber Cu₂ZnSnS₄
journal, January 2010

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journal, July 2015

First Principles Calculations of Defect Formation in In-Free Photovoltaic Semiconductors Cu ₂ ZnSnS ₄ and Cu ₂ ZnSnSe ₄
journal, April 2011

The system copper-tellurium
journal, July 1983

Accurate prediction of defect properties in density functional supercell calculations
journal, November 2009

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

Defect properties of CuInSe2 and CuGaSe2
journal, November 2005

Effects of the Defects on the Thermoelectric Properties of Cu–In–Te Chalcopyrite-Related Compounds
journal, November 2012

Etude du diagramme d'équilibre entre phases du système ternaire germanium-étain-tellure
journal, January 1995

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journal, May 2018

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journal, November 2014

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journal, October 2016

Abundance of Cu _Zn + Sn _Zn and 2Cu _Zn + Sn _Zn defect clusters in kesterite solar cells
journal, November 2012

Ab initio structure solution by charge flipping. II. Use of weak reflections
journal, December 2004

P-Type Conduction in Mg-Doped GaN Treated with Low-Energy Electron Beam Irradiation (LEEBI)
journal, December 1989

Synthesis and thermoelectric properties of Cu excess Cu ₂ ZnSnSe ₄ : Synthesis and thermoelectric properties of Cu excess Cu
journal, November 2013

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journal, November 2015

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

Ternary compound CuInTe2: a promising thermoelectric material with diamond-like structure
journal, January 2012

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journal, March 2009

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journal, November 1965

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journal, February 2018

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journal, January 2018

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journal, March 2011

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journal, January 2018

The Cu-Hg (Copper-Mercury) system
journal, December 1985

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

Screened-exchange density functional theory description of the electronic structure and phase stability of the chalcopyrite materials ${AgInSe}_{2}$ and ${AuInSe}_{2}$
journal, April 2016

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

Ge-Te (Germanium-Tellurium)
journal, September 2000

Material descriptors for predicting thermoelectric performance
journal, January 2015

Special points for Brillouin-zone integrations
journal, June 1976

The Hg-Te (mercury-tellurium) system
journal, August 1995

Thermal properties of high quality single crystals of bismuth telluride—Part I: Experimental characterization
journal, January 1988

Improved Thermoelectric Properties of Cu-Doped Quaternary Chalcogenides of Cu ₂ CdSnSe ₄
journal, October 2009

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journal, March 2004

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

The structure of the defect chalcopyrite ZnGa2Se4 studied by EXAFS
journal, March 1989

Charge Flipping at Work: A Case of Pseudosymmetry
journal, July 2006

High-temperature thermoelectric properties of Cu _1– _x InTe ₂ with a chalcopyrite structure
journal, January 2012

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journal, September 1995

Overcoming the doping bottleneck in semiconductors
journal, August 2004

Raman scattering of the ordered-vacancy compound CdGa ₂ Se ₄
journal, September 1979

Ab initio calculation of intrinsic point defects in CuInSe2
journal, September 2003

Cation ordering and crystal structures in AGa2X4 compounds (CoGa2S4, CdGa2S4, CdGa2Se4, HgGa2Se4, HgGa2Te4)
journal, August 1985

The Ge-Hg (Germanium-Mercury) System
journal, May 1999

TE Design Lab: A virtual laboratory for thermoelectric material design
journal, February 2016

Theory of the band-gap anomaly in $AB C_{2}$ chalcopyrite semiconductors
journal, February 1984

Efficiency Enhancement of Cu ₂ ZnSn(S,Se) ₄ Solar Cells via Alkali Metals Doping
journal, January 2016

Classification of Lattice Defects in the Kesterite Cu ₂ ZnSnS ₄ and Cu ₂ ZnSnSe ₄ Earth-Abundant Solar Cell Absorbers
journal, February 2013

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

Effects of Ga addition to CuInSe2 on its electronic, structural, and defect properties
journal, June 1998

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journal, June 2017

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

Achieving zT > 1 in Inexpensive Zintl Phase Ca ₉ Zn ₄₊ _x Sb ₉ by Phase Boundary Mapping
journal, March 2017

A charge-flipping algorithm incorporating the tangent formula for solving difficult structures
journal, August 2007