Wide Band Gap Chalcogenide Semiconductors

Woods-Robinson, Rachel; Han, Yanbing; Zhang, Hanyu; Ablekim, Tursun; Khan, Imran; Persson, Kristin A.; Zakutayev, Andriy

doi:10.1021/acs.chemrev.9b00600

Title: Wide Band Gap Chalcogenide Semiconductors

Abstract

Wide band gap semiconductors are essential for today’s electronic devices and energy applications because of their high optical transparency, controllable carrier concentration, and tunable electrical conductivity. The most intensively investigated wide band gap semiconductors are transparent conductive oxides (TCOs), such as tin-doped indium oxide (ITO) and amorphous In–Ga–Zn–O (IGZO), used in displays and solar cells, carbides (e.g., SiC) and nitrides (e.g., GaN) used in power electronics, and emerging halides (e.g., γ-CuI) and 2D electronic materials (e.g., graphene) used in various optoelectronic devices. Compared to these prominent materials families, chalcogen-based (Ch = S, Se, Te) wide band gap semiconductors are less heavily investigated but stand out because of their propensity for p-type doping, high mobilities, high valence band positions (i.e., low ionization potentials), and broad applications in electronic devices such as CdTe solar cells. This manuscript provides a review of wide band gap chalcogenide semiconductors. First, we outline general materials design parameters of high performing transparent semiconductors, as well as the theoretical and experimental underpinnings of the corresponding research methods. We proceed to summarize progress in wide band gap (EG > 2 eV) chalcogenide materials—namely, II–VI MCh binaries, CuMCh₂ chalcopyrites, Cu₃MCh₄ sulvanites, mixed-anion layered CuMCh(O,F), and 2D materials—and discuss computational predictionsmore »« less

Authors:

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^[3];

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National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center; Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center; Zhengzhou Univ. (China)
National Renewable Energy Lab. (NREL), Golden, CO (United States). Materials Science Center
Univ. of California, Berkeley, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)

Publication Date:: Mon Apr 06 00:00:00 EDT 2020

Research Org.:: National Renewable Energy Laboratory (NREL), Golden, CO (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

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

OSTI Identifier:: 1659858

Alternate Identifier(s):: OSTI ID: 1766490

Report Number(s):: NREL/JA-5K00-74974
Journal ID: ISSN 0009-2665; MainId:6847;UUID:bfc7d2fb-26de-e911-9c26-ac162d87dfe5;MainAdminID:13520

Grant/Contract Number:: AC36-08GO28308; DGE1106400; DGE175281; AC02-05CH11231

Resource Type:: Accepted Manuscript

Journal Name:: Chemical Reviews

Additional Journal Information:: Journal Volume: 120; Journal Issue: 9; Journal ID: ISSN 0009-2665

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

Subject:: 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; chalcogenide materials; electrical properties; optical properties; semiconductors; transparent semiconductors; wide band gap

Citation Formats


                    Woods-Robinson, Rachel, Han, Yanbing, Zhang, Hanyu, Ablekim, Tursun, Khan, Imran, Persson, Kristin A., and Zakutayev, Andriy. Wide Band Gap Chalcogenide Semiconductors.  United States: N. p., 2020. 
Web.  doi:10.1021/acs.chemrev.9b00600.

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                    Woods-Robinson, Rachel, Han, Yanbing, Zhang, Hanyu, Ablekim, Tursun, Khan, Imran, Persson, Kristin A., & Zakutayev, Andriy. Wide Band Gap Chalcogenide Semiconductors.  United States.  https://doi.org/10.1021/acs.chemrev.9b00600

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                    Woods-Robinson, Rachel, Han, Yanbing, Zhang, Hanyu, Ablekim, Tursun, Khan, Imran, Persson, Kristin A., and Zakutayev, Andriy. Mon .  
"Wide Band Gap Chalcogenide Semiconductors".  United States.  https://doi.org/10.1021/acs.chemrev.9b00600.  https://www.osti.gov/servlets/purl/1659858.

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@article{osti_1659858,

  title        = {Wide Band Gap Chalcogenide Semiconductors},

  author       = {Woods-Robinson, Rachel and Han, Yanbing and Zhang, Hanyu and Ablekim, Tursun and Khan, Imran and Persson, Kristin A. and Zakutayev, Andriy},

  abstractNote = {Wide band gap semiconductors are essential for today’s electronic devices and energy applications because of their high optical transparency, controllable carrier concentration, and tunable electrical conductivity. The most intensively investigated wide band gap semiconductors are transparent conductive oxides (TCOs), such as tin-doped indium oxide (ITO) and amorphous In–Ga–Zn–O (IGZO), used in displays and solar cells, carbides (e.g., SiC) and nitrides (e.g., GaN) used in power electronics, and emerging halides (e.g., γ-CuI) and 2D electronic materials (e.g., graphene) used in various optoelectronic devices. Compared to these prominent materials families, chalcogen-based (Ch = S, Se, Te) wide band gap semiconductors are less heavily investigated but stand out because of their propensity for p-type doping, high mobilities, high valence band positions (i.e., low ionization potentials), and broad applications in electronic devices such as CdTe solar cells. This manuscript provides a review of wide band gap chalcogenide semiconductors. First, we outline general materials design parameters of high performing transparent semiconductors, as well as the theoretical and experimental underpinnings of the corresponding research methods. We proceed to summarize progress in wide band gap (EG > 2 eV) chalcogenide materials—namely, II–VI MCh binaries, CuMCh2 chalcopyrites, Cu3MCh4 sulvanites, mixed-anion layered CuMCh(O,F), and 2D materials—and discuss computational predictions of potential new candidates in this family, highlighting their optical and electrical properties. Then, we finally review applications—for example, photovoltaic and photoelectrochemical solar cells, transistors, and light emitting diodes—that employ wide band gap chalcogenides as either an active or passive layer. Overall, by examining, categorizing, and discussing prospective directions in wide band gap chalcogenides, this Review aims to inspire continued research on this emerging class of transparent semiconductors and thereby enable future innovations for optoelectronic devices.},

  doi          = {10.1021/acs.chemrev.9b00600},

  journal      = {Chemical Reviews},

  number       = 9,

  volume       = 120,

  place        = {United States},

  year         = {Mon Apr 06 00:00:00 EDT 2020},

  month        = {Mon Apr 06 00:00:00 EDT 2020}

}

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Practical doping principles journal, July 2003

Tuning of Optical Band Gaps: Syntheses, Structures, Magnetic Properties, and Optical Properties of CsLnZnSe 3 (Ln = Sm, Tb, Dy, Ho, Er, Tm, Yb, and Y) journal, March 2002

Theoretical band alignment in an intermediate band chalcopyrite based material journal, December 2017

Au–Cu/p–CdTe/n–CdO/glass-type solar cells journal, September 2006

Synthesis, Properties, and Applications of Transition Metal-Doped Layered Transition Metal Dichalcogenides journal, March 2016

Light-emitting diodes made from cadmium selenide nanocrystals and a semiconducting polymer journal, August 1994

Electronic and optical properties of fluorine-doped tin oxide films journal, January 1998

The investigation of structural, electrical, and optical properties of thermal evaporated AgGaS2 thin films journal, January 2011

Weak Van der Waals Stacking, Wide-Range Band Gap, and Raman Study on Ultrathin Layers of Metal Phosphorus Trichalcogenides journal, December 2015

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

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

Tailoring MgZnO/CdSeTe Interfaces for Photovoltaics journal, May 2019

Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation journal, June 2015

Al-doped ZnS layers synthesized by solution growth method journal, March 2012

Deposition and electrical properties of N–In codoped p -type ZnO films by ultrasonic spray pyrolysis journal, January 2004

Limiting and realizable efficiencies of solar photolysis of water journal, August 1985

A solution growth technique for the deposition of manganese sulphide thin film journal, April 1988

Structural, optical and electrical properties of β-In2S3-3xO3x thin films obtained by PVD journal, February 2002

The optical absorption edge of rare earth sesquisulfides and alkaline earth - rare earth sulfides journal, September 1983

Solar cell efficiency tables (version 54) journal, June 2019

Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory journal, January 2013

New directions in tin sulfide materials chemistry journal, January 1998

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe journal, January 2014

Investigations on the physical properties of the polycrystalline ZnS thin films deposited by the chemical bath deposition method journal, February 2007

Structural and optical studies on thermal-annealed In2S3 films prepared by the chemical bath deposition technique journal, January 2005

Efficient Pourbaix diagrams of many-element compounds journal, January 2019

Development of CZTS-based thin film solar cells journal, February 2009

Interface properties and valence-band discontinuity of MnS/ZnSe heterostructures journal, July 1996

Effect of Cu/Al ratio on the properties of CuAlSe2 thin films prepared by co-evaporation journal, November 2006

Germanium monosulfide monolayer: a novel two-dimensional semiconductor with a high carrier mobility journal, January 2016

Study of electrical properties in ZnxCd1−xS thin films journal, December 1989

A Comprehensive Review of Semiconductor Ultraviolet Photodetectors: From Thin Film to One-Dimensional Nanostructures journal, August 2013

Wide-Bandgap Cu(In,Ga)S 2 Photocathodes Integrated on Transparent Conductive F:SnO 2 Substrates for Chalcopyrite-Based Water Splitting Tandem Devices journal, July 2019

Synthesis and photochemical performance of morphology-controlled CdS photocatalysts for hydrogen evolution under visible light journal, April 2011

Electronic properties and valence-band offset of strained ZnTe/CdTe (001) superlattices journal, October 1994

Perovskite solar cells: an emerging photovoltaic technology journal, March 2015

An effect of Ag( i )-substitution at Cu sites in CuGaS 2 on photocatalytic and photoelectrochemical properties for solar hydrogen evolution journal, January 2015

Structural Instability and Photoconduction of Tl 1+ (Tl 3+ S 2 2- ) journal, January 1993

Stable Hydrogen Evolution from CdS-Modified CuGaSe 2 Photoelectrode under Visible-Light Irradiation journal, March 2013

Optoelectronic Properties of Strontium and Barium Copper Sulfides Prepared by Combinatorial Sputtering journal, September 2017

Evolution of the Electronic Band Structure and Efficient Photo-Detection in Atomic Layers of InSe journal, January 2014

Investigations of Electronic Structure and Half-Metallic Ferromagnets in Cr-Doped Zinc-Blende BeS Semiconductor journal, October 2014

Quick-start guide for first-principles modelling of semiconductor interfaces journal, November 2018

p -type conductivity in CuCr1−xMgxO2 films and powders journal, June 2001

Fabrication of ZnTe Light-Emitting Diodes Using Bridgman-Grown Substrates journal, April 2003

Back contact formation using CuTe as a Cu-doping source and as an electrode in CdTe solar cells journal, January 2003

Solar hydrogen evolution using a CuGaS 2 photocathode improved by incorporating reduced graphene oxide journal, January 2015

Efficient Band Gap Prediction for Solids journal, November 2010

Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy journal, March 2015

Thermoelectric properties of β-BaCu2S2 journal, February 2005

Electrochromic windows: an overview journal, May 1999

Photoemission study and band alignment of the CuInSe2(001)/CdS heterojunction journal, April 2004

Material analysis of PVD-grown indium sulphide buffer layers for Cu(In,Ga)Se2-based solar cells journal, June 2005

An ab initio electronic transport database for inorganic materials journal, July 2017

Water-Soluble 2D Transition Metal Dichalcogenides as the Hole-Transport Layer for Highly Efficient and Stable p–i–n Perovskite Solar Cells journal, July 2017

Raman Effect in Cadmium Sulfide journal, April 1966

Non-equilibrium alloying controls optoelectronic properties in Cu 2 O thin films for photovoltaic absorber applications journal, March 2015

Wide gap chalcopyrites: material properties and solar cells journal, February 2002

MOCVD technology for semiconductors journal, March 1997

Growth of CuAlTe2 films by RF sputtering journal, February 1994

Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting journal, February 2014

Recent development of two-dimensional transition metal dichalcogenides and their applications journal, April 2017

Emerging gallium nitride based devices journal, January 1995

BoltzTraP. A code for calculating band-structure dependent quantities journal, July 2006

Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides journal, January 2007

Synthesis of ultrathin CdS nanosheets as efficient visible-light-driven water splitting photocatalysts for hydrogen evolution journal, January 2013

Diffusion ZnTe:Sn layers with n-type conductivity journal, July 2006

Investigation on Stability of Electroplated-Sulfurized CuInS2-based Photocathode Modified with an In2S3 Layer for H2 Evolution under Various pH Conditions journal, April 2017

Fast ion transport at room temperature in the mixed conductor Cu3VS4
journal, May 1978

Noble-Metal-Supported GeS Monolayer as Promising Single-Atom Catalyst for CO Oxidation
journal, May 2018

P -type transparent conducting oxides
journal, July 2016

Semiconducting transition metal oxides
journal, June 2015

Structural and electrical properties of CuGaS thin films by electron beam evaporation
journal, January 2003

High-mobility three-atom-thick semiconducting films with wafer-scale homogeneity
journal, April 2015

Properties of Dopants in ZnGeP ₂ , CdGeAs ₂ , AgGaS ₂ and AgGaSe ₂
journal, July 1998

p ‐type CdS thin films formed by in situ Cu doping in the chemical bath
journal, June 1993

Layer-dependent properties of ${SnS}_{2}$ and ${SnSe}_{2}$ two-dimensional materials
journal, September 2016

Practical doping principles
journal, July 2003

Tuning of Optical Band Gaps: Syntheses, Structures, Magnetic Properties, and Optical Properties of CsLnZnSe ₃ (Ln = Sm, Tb, Dy, Ho, Er, Tm, Yb, and Y)
journal, March 2002

Theoretical band alignment in an intermediate band chalcopyrite based material
journal, December 2017

Au–Cu/p–CdTe/n–CdO/glass-type solar cells
journal, September 2006

Synthesis, Properties, and Applications of Transition Metal-Doped Layered Transition Metal Dichalcogenides
journal, March 2016

Light-emitting diodes made from cadmium selenide nanocrystals and a semiconducting polymer
journal, August 1994

Electronic and optical properties of fluorine-doped tin oxide films
journal, January 1998

The investigation of structural, electrical, and optical properties of thermal evaporated AgGaS2 thin films
journal, January 2011

Weak Van der Waals Stacking, Wide-Range Band Gap, and Raman Study on Ultrathin Layers of Metal Phosphorus Trichalcogenides
journal, December 2015

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

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

Tailoring MgZnO/CdSeTe Interfaces for Photovoltaics
journal, May 2019

Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation
journal, June 2015

Al-doped ZnS layers synthesized by solution growth method
journal, March 2012

Deposition and electrical properties of N–In codoped p -type ZnO films by ultrasonic spray pyrolysis
journal, January 2004

Limiting and realizable efficiencies of solar photolysis of water
journal, August 1985

A solution growth technique for the deposition of manganese sulphide thin film
journal, April 1988

Structural, optical and electrical properties of β-In2S3-3xO3x thin films obtained by PVD
journal, February 2002

The optical absorption edge of rare earth sesquisulfides and alkaline earth - rare earth sulfides
journal, September 1983

Solar cell efficiency tables (version 54)
journal, June 2019

Cu3MCh3 (M = Sb, Bi; Ch = S, Se) as candidate solar cell absorbers: insights from theory
journal, January 2013

New directions in tin sulfide materials chemistry
journal, January 1998

Understanding doping anomalies in degenerate p-type semiconductor LaCuOSe
journal, January 2014

Investigations on the physical properties of the polycrystalline ZnS thin films deposited by the chemical bath deposition method
journal, February 2007

Structural and optical studies on thermal-annealed In2S3 films prepared by the chemical bath deposition technique
journal, January 2005

Efficient Pourbaix diagrams of many-element compounds
journal, January 2019

Development of CZTS-based thin film solar cells
journal, February 2009

Interface properties and valence-band discontinuity of MnS/ZnSe heterostructures
journal, July 1996

Effect of Cu/Al ratio on the properties of CuAlSe2 thin films prepared by co-evaporation
journal, November 2006

Germanium monosulfide monolayer: a novel two-dimensional semiconductor with a high carrier mobility
journal, January 2016

Study of electrical properties in ZnxCd1−xS thin films
journal, December 1989

A Comprehensive Review of Semiconductor Ultraviolet Photodetectors: From Thin Film to One-Dimensional Nanostructures
journal, August 2013

Wide-Bandgap Cu(In,Ga)S ₂ Photocathodes Integrated on Transparent Conductive F:SnO ₂ Substrates for Chalcopyrite-Based Water Splitting Tandem Devices
journal, July 2019

Synthesis and photochemical performance of morphology-controlled CdS photocatalysts for hydrogen evolution under visible light
journal, April 2011

Electronic properties and valence-band offset of strained ZnTe/CdTe (001) superlattices
journal, October 1994

Perovskite solar cells: an emerging photovoltaic technology
journal, March 2015

An effect of Ag( i )-substitution at Cu sites in CuGaS ₂ on photocatalytic and photoelectrochemical properties for solar hydrogen evolution
journal, January 2015

Structural Instability and Photoconduction of Tl ¹⁺ (Tl ³⁺ S ₂ ^2- )
journal, January 1993

Stable Hydrogen Evolution from CdS-Modified CuGaSe ₂ Photoelectrode under Visible-Light Irradiation
journal, March 2013

Optoelectronic Properties of Strontium and Barium Copper Sulfides Prepared by Combinatorial Sputtering
journal, September 2017

Evolution of the Electronic Band Structure and Efficient Photo-Detection in Atomic Layers of InSe
journal, January 2014

Investigations of Electronic Structure and Half-Metallic Ferromagnets in Cr-Doped Zinc-Blende BeS Semiconductor
journal, October 2014

Quick-start guide for first-principles modelling of semiconductor interfaces
journal, November 2018

p -type conductivity in CuCr1−xMgxO2 films and powders
journal, June 2001

Fabrication of ZnTe Light-Emitting Diodes Using Bridgman-Grown Substrates
journal, April 2003

Back contact formation using CuTe as a Cu-doping source and as an electrode in CdTe solar cells
journal, January 2003

Solar hydrogen evolution using a CuGaS ₂ photocathode improved by incorporating reduced graphene oxide
journal, January 2015

Efficient Band Gap Prediction for Solids
journal, November 2010

Energy band alignment in chalcogenide thin film solar cells from photoelectron spectroscopy
journal, March 2015

Thermoelectric properties of β-BaCu2S2
journal, February 2005

Electrochromic windows: an overview
journal, May 1999

Photoemission study and band alignment of the CuInSe2(001)/CdS heterojunction
journal, April 2004

Material analysis of PVD-grown indium sulphide buffer layers for Cu(In,Ga)Se2-based solar cells
journal, June 2005

An ab initio electronic transport database for inorganic materials
journal, July 2017

Water-Soluble 2D Transition Metal Dichalcogenides as the Hole-Transport Layer for Highly Efficient and Stable p–i–n Perovskite Solar Cells
journal, July 2017

Raman Effect in Cadmium Sulfide
journal, April 1966

Non-equilibrium alloying controls optoelectronic properties in Cu ₂ O thin films for photovoltaic absorber applications
journal, March 2015

Wide gap chalcopyrites: material properties and solar cells
journal, February 2002

MOCVD technology for semiconductors
journal, March 1997

Growth of CuAlTe2 films by RF sputtering
journal, February 1994

Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting
journal, February 2014

Recent development of two-dimensional transition metal dichalcogenides and their applications
journal, April 2017

Emerging gallium nitride based devices
journal, January 1995

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006

Dopability, Intrinsic Conductivity, and Nonstoichiometry of Transparent Conducting Oxides
journal, January 2007

Synthesis of ultrathin CdS nanosheets as efficient visible-light-driven water splitting photocatalysts for hydrogen evolution
journal, January 2013

Diffusion ZnTe:Sn layers with n-type conductivity
journal, July 2006

Investigation on Stability of Electroplated-Sulfurized CuInS2-based Photocathode Modified with an In2S3 Layer for H2 Evolution under Various pH Conditions
journal, April 2017

Organic–inorganic heterojunction light emitting diodes based on poly(p-phenylene vinylene)/cadmium sulfide thin films
journal, September 1997

Universal alignment of hydrogen levels in semiconductors and insulators
journal, April 2006

Database Screening of Ternary Chalcogenides for P-type Transparent Conductors
journal, September 2018