Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1–xSex)3

Chang, Eric T.; Koknat, Gabrielle; Wessler, Garrett McKeown; Yao, Yi; Blum, Volker; Mitzi, David B.

doi:10.1021/acs.chemmater.2c03109

Title: Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S_1–xSe_x)₃

Abstract

Recently, bournonite (CuPbSbS₃) has been identified as a potential ferroelectric photovoltaic (PV) material with a 1.3 eV band gap, which falls in an appropriate range for single junction PV devices. Progress in applying bournonite has yielded several studies reporting successful thin-film processing, the most recent of which demonstrated a 2.65% power conversion efficiency for a bournonite-based PV device. In an effort to explore bournonite band gap engineering for PV and other prospective applications (e.g., thermoelectric, spintronic), we here consider the solid-state synthesis of selenium-alloyed bournonite, CuPbSb(S_1-xSe_x)₃, across the full range of x (0.0 ≤ x ≤ 1.0), and report phase purity for 0.0 ≤ x ≤ 0.5. We characterize the crystal structure and band gap of the samples using X-ray diffraction and diffuse reflectance spectroscopy, determining a band gap decrease for single-phase samples from 1.25 eV at x = 0.0 to 1.06 eV at x = 0.5. Formation energies determined using dispersion corrected hybrid density functional theory (DFT) support experimental findings and are consistent with the stability (instability) of the x = 0.5 (x = 1.0) structure relative to starting materials. The computed band structures show a decreasing trend in the band gap with increasing x, again consistent with experiment,more »« less

Authors:

^[1];

^[1]; Wessler, Garrett McKeown ^[1]; Yao, Yi ^[1];

^[1];

^[1]

Duke Univ., Durham, NC (United States)

Publication Date:: Tue Jan 10 00:00:00 EST 2023

Research Org.:: Duke Univ., Durham, NC (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF); National Science Foundation (NSF)

OSTI Identifier:: 1971071

Grant/Contract Number:: SC0020061; AC02-05CH11231; ACI-1548562

Resource Type:: Accepted Manuscript

Journal Name:: Chemistry of Materials

Additional Journal Information:: Journal Volume: 35; Journal ID: ISSN 0897-4756

Publisher:: American Chemical Society (ACS)

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Band structure; Chemical structure; Electrical conductivity; Energy; Materials

Citation Formats


                    Chang, Eric T., Koknat, Gabrielle, Wessler, Garrett McKeown, Yao, Yi, Blum, Volker, and Mitzi, David B. Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1–xSex)3.  United States: N. p., 2023. 
Web.  doi:10.1021/acs.chemmater.2c03109.

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                    Chang, Eric T., Koknat, Gabrielle, Wessler, Garrett McKeown, Yao, Yi, Blum, Volker, & Mitzi, David B. Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1–xSex)3.  United States.  https://doi.org/10.1021/acs.chemmater.2c03109

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                    Chang, Eric T., Koknat, Gabrielle, Wessler, Garrett McKeown, Yao, Yi, Blum, Volker, and Mitzi, David B. Tue .  
"Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1–xSex)3".  United States.  https://doi.org/10.1021/acs.chemmater.2c03109.  https://www.osti.gov/servlets/purl/1971071.

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@article{osti_1971071,

  title        = {Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1–xSex)3},

  author       = {Chang, Eric T. and Koknat, Gabrielle and Wessler, Garrett McKeown and Yao, Yi and Blum, Volker and Mitzi, David B.},

  abstractNote = {Recently, bournonite (CuPbSbS3) has been identified as a potential ferroelectric photovoltaic (PV) material with a 1.3 eV band gap, which falls in an appropriate range for single junction PV devices. Progress in applying bournonite has yielded several studies reporting successful thin-film processing, the most recent of which demonstrated a 2.65% power conversion efficiency for a bournonite-based PV device. In an effort to explore bournonite band gap engineering for PV and other prospective applications (e.g., thermoelectric, spintronic), we here consider the solid-state synthesis of selenium-alloyed bournonite, CuPbSb(S1-xSex)3, across the full range of x (0.0 ≤ x ≤ 1.0), and report phase purity for 0.0 ≤ x ≤ 0.5. We characterize the crystal structure and band gap of the samples using X-ray diffraction and diffuse reflectance spectroscopy, determining a band gap decrease for single-phase samples from 1.25 eV at x = 0.0 to 1.06 eV at x = 0.5. Formation energies determined using dispersion corrected hybrid density functional theory (DFT) support experimental findings and are consistent with the stability (instability) of the x = 0.5 (x = 1.0) structure relative to starting materials. The computed band structures show a decreasing trend in the band gap with increasing x, again consistent with experiment, with the states at the conduction (valence) band minima (maxima) being principally derived from Pb (S/Se) states. Spin texture analysis and detailed comparison of spin splitting parameters show that Se-alloying modifies the band gap while maintaining Rashba spin splitting character within the electronic structure. Rashba splitting is most pronounced for the conduction band minimum along the Γ-X path in the Brillouin zone. Energy separation between spin states is maintained at ΔE~0.2 eV for the various Se contents, with σz as the spin direction. Furthermore, a smaller spin splitting occurs along Γ-Z (decreasing value with increasing x), with σx as the spin direction.},

  doi          = {10.1021/acs.chemmater.2c03109},

  journal      = {Chemistry of Materials},

  number       = ,

  volume       = 35,

  place        = {United States},

  year         = {Tue Jan 10 00:00:00 EST 2023},

  month        = {Tue Jan 10 00:00:00 EST 2023}

}

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Title: Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S1–xSex)3

Abstract

Citation Formats

Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite journal, January 2017

Synthesis and properties of structural analogs of the mineral bournonite journal, March 2011

Synthesis and Characterization of Bournonite PbCuSbS 3 Nanocrystals journal, June 2015

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS 3 ) and related substitutions journal, January 2017

Photovoltaic response of naturally occurring semiconducting sulfide minerals conference, June 2016

Bournonite CuPbSbS3: An electronically-3D, defect-tolerant, and solution-processable semiconductor for efficient solar cells journal, May 2020

Solution Deposition of a Bournonite CuPbSbS3 Semiconductor Thin Film from the Dissolution of Bulk Materials with a Thiol-Amine Solvent Mixture journal, March 2020

Halide Perovskite Photovoltaics: Background, Status, and Future Prospects journal, March 2019

Focus on the Rashba effect journal, May 2015

Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells journal, September 2016

Perspective: Theory and simulation of hybrid halide perovskites journal, June 2017

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH 3 NH 3 PbI 3 journal, November 2015

Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality journal, January 2017

Bournonite PbCuSbS 3 : Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity journal, August 2015

Efficiency Improvement of Bournonite CuPbSbS3 Solar Cells via Crystallinity Enhancement journal, March 2021

Molecular Precursor Route to Bournonite (CuPbSbS3) Thin Films and Powders journal, August 2021

Electrical properties of solid electrolytes with the general formula ABCD 3 (A = Ag, Cu; B = Pb, Sn; C = As, Sb; and D = S, Se) journal, January 2007

Thinking Like a Chemist: Intuition in Thermoelectric Materials journal, April 2016

Giant Rashba-type spin splitting in bulk BiTeI journal, June 2011

Rashba Effect in Functional Spintronic Devices journal, September 2020

Ferroelectric Rashba semiconductors as a novel class of multifunctional materials journal, January 2014

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies journal, February 2019

Compositional Effects and Electron Lone-pair Distortions in Doped Bournonites journal, August 2018

SHORT COMMUNICATION: ACCELERATED PUBLICATION: Diode characteristics in state-of-the-art ZnO/CdS/Cu(In1?xGax)Se2 solar cells journal, January 2005

The path towards a high-performance solution-processed kesterite solar cell journal, June 2011

Device and material characterization of Cu(InGa)Se2 solar cells with increasing band gap journal, May 1996

A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications journal, November 2022

Quaternary chalcogenides: Promising thermoelectric material and recent progress journal, July 2019

Ab initio molecular simulations with numeric atom-centered orbitals journal, November 2009

Efficient integration for all-electron electronic structure calculation using numeric basis functions journal, December 2009

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals journal, May 2015

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

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

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework journal, July 2015

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory journal, September 2015

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data journal, February 2009

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

BaCu 2 Sn(S,Se) 4 : Earth-Abundant Chalcogenides for Thin-Film Photovoltaics journal, June 2016

Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu 2 BaSn(S,Se) 4 Absorber journal, April 2017

I 2 –II–IV–VI 4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics journal, September 2017

Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu 2 BaGe 1– x Sn x Se 4 journal, August 2018

Structural Tolerance Factor Approach to Defect-Resistant I 2 -II-IV-X 4 Semiconductor Design journal, January 2020

Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag 2 SrSiS 4 and Ag 2 SrGeS 4 journal, July 2021

Cubic Crystal Structure Formation and Optical Properties within the Ag–BII–MIV–X (BII = Sr, Pb; MIV = Si, Ge, Sn; X = S, Se) Family of Semiconductors journal, February 2022

Generalized Gradient Approximation Made Simple journal, October 1996

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods journal, June 2011

One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory journal, August 2017

Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids journal, June 2021

Extensions of the tetrahedron method for evaluating spectral properties of solids journal, August 1979

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling journal, September 2020

Verfeinerung der Kristallstruktur von Bournonit [(SbS3)2|CuIV 2PbVIIPbVIII] und von Seligmannit [(AsS3)2|CuIV 2PbVIIPbVIII] journal, November 1970

Vegard’s law journal, March 1991

Die Konstitution der Mischkristalle und die Raumf�llung der Atome journal, January 1921

Predicting Band Gaps with Hybrid Density Functionals journal, October 2016

Synthesis and Characterization of an Earth-Abundant Cu 2 BaSn(S,Se) 4 Chalcogenide for Photoelectrochemical Cell Application journal, November 2016

Spin-Orbit Coupling Effects in Zinc Blende Structures journal, October 1955

Title: Phase Stability, Band Gap Tuning, and Rashba Splitting in Selenium-Alloyed Bournonite: CuPbSb(S_1–xSe_x)₃

Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite
journal, January 2017

Synthesis and properties of structural analogs of the mineral bournonite
journal, March 2011

Synthesis and Characterization of Bournonite PbCuSbS ₃ Nanocrystals
journal, June 2015

A computational assessment of the electronic, thermoelectric, and defect properties of bournonite (CuPbSbS ₃ ) and related substitutions
journal, January 2017

Photovoltaic response of naturally occurring semiconducting sulfide minerals
conference, June 2016

Bournonite CuPbSbS3: An electronically-3D, defect-tolerant, and solution-processable semiconductor for efficient solar cells
journal, May 2020

Solution Deposition of a Bournonite CuPbSbS₃ Semiconductor Thin Film from the Dissolution of Bulk Materials with a Thiol-Amine Solvent Mixture
journal, March 2020

Halide Perovskite Photovoltaics: Background, Status, and Future Prospects
journal, March 2019

Focus on the Rashba effect
journal, May 2015

Research Update: Relativistic origin of slow electron-hole recombination in hybrid halide perovskite solar cells
journal, September 2016

Perspective: Theory and simulation of hybrid halide perovskites
journal, June 2017

Rashba Spin–Orbit Coupling Enhanced Carrier Lifetime in CH ₃ NH ₃ PbI ₃
journal, November 2015

Searching for promising new perovskite-based photovoltaic absorbers: the importance of electronic dimensionality
journal, January 2017

Bournonite PbCuSbS ₃ : Stereochemically Active Lone-Pair Electrons that Induce Low Thermal Conductivity
journal, August 2015

Efficiency Improvement of Bournonite CuPbSbS₃ Solar Cells via Crystallinity Enhancement
journal, March 2021

Molecular Precursor Route to Bournonite (CuPbSbS₃) Thin Films and Powders
journal, August 2021

Electrical properties of solid electrolytes with the general formula ABCD 3 (A = Ag, Cu; B = Pb, Sn; C = As, Sb; and D = S, Se)
journal, January 2007

Thinking Like a Chemist: Intuition in Thermoelectric Materials
journal, April 2016

Giant Rashba-type spin splitting in bulk BiTeI
journal, June 2011

Rashba Effect in Functional Spintronic Devices
journal, September 2020

Ferroelectric Rashba semiconductors as a novel class of multifunctional materials
journal, January 2014

Candidate Inorganic Photovoltaic Materials from Electronic Structure-Based Optical Absorption and Charge Transport Proxies
journal, February 2019

Compositional Effects and Electron Lone-pair Distortions in Doped Bournonites
journal, August 2018

SHORT COMMUNICATION: ACCELERATED PUBLICATION: Diode characteristics in state-of-the-art ZnO/CdS/Cu(In1?xGax)Se2 solar cells
journal, January 2005

The path towards a high-performance solution-processed kesterite solar cell
journal, June 2011

Device and material characterization of Cu(InGa)Se2 solar cells with increasing band gap
journal, May 1996

A comprehensive review on metal chalcogenides with three-dimensional frameworks for infrared nonlinear optical applications
journal, November 2022

Quaternary chalcogenides: Promising thermoelectric material and recent progress
journal, July 2019

Ab initio molecular simulations with numeric atom-centered orbitals
journal, November 2009

Efficient integration for all-electron electronic structure calculation using numeric basis functions
journal, December 2009

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals
journal, May 2015

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

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

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
journal, July 2015

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory
journal, September 2015

Accurate Molecular Van Der Waals Interactions from Ground-State Electron Density and Free-Atom Reference Data
journal, February 2009

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

BaCu ₂ Sn(S,Se) ₄ : Earth-Abundant Chalcogenides for Thin-Film Photovoltaics
journal, June 2016

Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu ₂ BaSn(S,Se) ₄ Absorber
journal, April 2017

I ₂ –II–IV–VI ₄ (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics
journal, September 2017

Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu ₂ BaGe _{1– x} Sn _x Se ₄
journal, August 2018

Structural Tolerance Factor Approach to Defect-Resistant I ₂ -II-IV-X ₄ Semiconductor Design
journal, January 2020

Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag ₂ SrSiS ₄ and Ag ₂ SrGeS ₄
journal, July 2021

Cubic Crystal Structure Formation and Optical Properties within the Ag–B^II–M^IV–X (B^II = Sr, Pb; M^IV = Si, Ge, Sn; X = S, Se) Family of Semiconductors
journal, February 2022

Generalized Gradient Approximation Made Simple
journal, October 1996

Band structures of Cu2ZnSnS4 and Cu2ZnSnSe4 from many-body methods
journal, June 2011

One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory
journal, August 2017

Quasi-four-component method with numeric atom-centered orbitals for relativistic density functional simulations of molecules and solids
journal, June 2021

Extensions of the tetrahedron method for evaluating spectral properties of solids
journal, August 1979

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling
journal, September 2020

Verfeinerung der Kristallstruktur von Bournonit [(SbS₃)₂|Cu^IV ₂Pb^VIIPb^VIII] und von Seligmannit [(AsS₃)₂|Cu^IV ₂Pb^VIIPb^VIII]
journal, November 1970

Vegard’s law
journal, March 1991

Die Konstitution der Mischkristalle und die Raumf�llung der Atome
journal, January 1921

Predicting Band Gaps with Hybrid Density Functionals
journal, October 2016

Synthesis and Characterization of an Earth-Abundant Cu ₂ BaSn(S,Se) ₄ Chalcogenide for Photoelectrochemical Cell Application
journal, November 2016

Spin-Orbit Coupling Effects in Zinc Blende Structures
journal, October 1955