Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2

Birkett, Max; Savory, Christopher N.; Rajpalke, Mohana K.; Linhart, Wojciech M.; Whittles, Thomas J.; Gibbon, James T.; Welch, Adam W.; Mitrovic, Ivona Z.; Zakutayev, Andriy; Scanlon, David O.; Veal, Tim D.

doi:10.1063/1.5030207

Title: Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS₂

Abstract

The temperature-dependence of the band gap of the proposed photovoltaic absorber copper antimony sulphide (CuSbS₂) has been studied by Fourier-transform infrared spectroscopy. The direct gap rises from 1.608 to 1.694 eV between 300 and 4.2 K. Below 200 K an exciton-like feature develops above the absorption edge at 1.82 eV. First-principles calculations evaluate band structure, band symmetries, and dipole selection rules, suggesting distinctly enhanced absorption for certain excitonic optical transitions. Striking consistency is seen between predicted dielectric and absorption spectra and those determined by ellipsometry, which reveal rapidly strengthening absorption passing 105 cm-1 at 2.2 eV. Furthermore, these results suggest beneficial photovoltaic performance due to strong optical absorption arising from unusually strong electron-hole interactions in polycrystalline CuSbS₂ material.

Authors:

Birkett, Max ^[1]; Savory, Christopher N. ^[2]; Rajpalke, Mohana K. ^[3];

^[4]; Whittles, Thomas J. ^[1];

^[1]; Welch, Adam W. ^[5]; Mitrovic, Ivona Z. ^[6];

^[5];

^[7];

^[1]

Stephenson Institute for Renewable Energy, Liverpool (United Kingdom)
Univ. College London, London (United Kingdom)
Norwegian Univ. of Science and Technology, Trondheim (Norway)
Wroclaw Univ. of Technology, Wroclaw (Poland)
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Univ. of Liverpool, Liverpool (United Kingdom)
Univ. College London, London (United Kingdom); Diamond Light Source Ltd., Didcot (United Kingdom)

Publication Date:: Fri Jun 08 00:00:00 EDT 2018

Research Org.:: National Renewable Energy Laboratory (NREL), Golden, CO (United States)

Sponsoring Org.:: USDOE Office of Energy Efficiency and Renewable Energy (EERE), Renewable Power Office. Solar Energy Technologies Office

OSTI Identifier:: 1458822

Alternate Identifier(s):: OSTI ID: 1441077

Report Number(s):: NREL/JA-5K00-71226
Journal ID: ISSN 2166-532X

Grant/Contract Number:: AC36-08GO28308

Resource Type:: Accepted Manuscript

Journal Name:: APL Materials

Additional Journal Information:: Journal Volume: 6; Journal Issue: 8; Journal ID: ISSN 2166-532X

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; 36 MATERIALS SCIENCE; dielectrics; excitons; absorption spectroscopy; electromagnetic transitions; optical absorption; band gap; band structure; solar energy

Citation Formats


                    Birkett, Max, Savory, Christopher N., Rajpalke, Mohana K., Linhart, Wojciech M., Whittles, Thomas J., Gibbon, James T., Welch, Adam W., Mitrovic, Ivona Z., Zakutayev, Andriy, Scanlon, David O., and Veal, Tim D. Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5030207.

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                    Birkett, Max, Savory, Christopher N., Rajpalke, Mohana K., Linhart, Wojciech M., Whittles, Thomas J., Gibbon, James T., Welch, Adam W., Mitrovic, Ivona Z., Zakutayev, Andriy, Scanlon, David O., & Veal, Tim D. Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2.  United States.  https://doi.org/10.1063/1.5030207

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                    Birkett, Max, Savory, Christopher N., Rajpalke, Mohana K., Linhart, Wojciech M., Whittles, Thomas J., Gibbon, James T., Welch, Adam W., Mitrovic, Ivona Z., Zakutayev, Andriy, Scanlon, David O., and Veal, Tim D. Fri .  
"Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2".  United States.  https://doi.org/10.1063/1.5030207.  https://www.osti.gov/servlets/purl/1458822.

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@article{osti_1458822,

  title        = {Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2},

  author       = {Birkett, Max and Savory, Christopher N. and Rajpalke, Mohana K. and Linhart, Wojciech M. and Whittles, Thomas J. and Gibbon, James T. and Welch, Adam W. and Mitrovic, Ivona Z. and Zakutayev, Andriy and Scanlon, David O. and Veal, Tim D.},

  abstractNote = {The temperature-dependence of the band gap of the proposed photovoltaic absorber copper antimony sulphide (CuSbS2) has been studied by Fourier-transform infrared spectroscopy. The direct gap rises from 1.608 to 1.694 eV between 300 and 4.2 K. Below 200 K an exciton-like feature develops above the absorption edge at 1.82 eV. First-principles calculations evaluate band structure, band symmetries, and dipole selection rules, suggesting distinctly enhanced absorption for certain excitonic optical transitions. Striking consistency is seen between predicted dielectric and absorption spectra and those determined by ellipsometry, which reveal rapidly strengthening absorption passing 105 cm-1 at 2.2 eV. Furthermore, these results suggest beneficial photovoltaic performance due to strong optical absorption arising from unusually strong electron-hole interactions in polycrystalline CuSbS2 material.},

  doi          = {10.1063/1.5030207},

  journal      = {APL Materials},

  number       = 8,

  volume       = 6,

  place        = {United States},

  year         = {Fri Jun 08 00:00:00 EDT 2018},

  month        = {Fri Jun 08 00:00:00 EDT 2018}

}

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Works referencing / citing this record:

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journal, January 2019

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Title: Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS2

Abstract

Citation Formats

Exciton binding energy in bulk MoS 2 : A reassessment journal, March 2016

Transmission spectra of some transition metal dichalcogenides. II. Group VIA: trigonal prismatic coordination journal, December 1972

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

Nonexistence of Hyperbolic Excitons journal, July 1966

Strukturelle und morphologische Zusammenhänge bei Erzen vom Formeltyp ABC2 journal, January 1933

Cu(Sb,Bi)(S,Se)2 as Indium-free Absorber Material with High Optical Efficiency journal, January 2014

Semiconductor Optics book, January 2012

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Post annealing effects on structural, optical and electrical properties of CuSbS2 thin films fabricated by combinatorial thermal evaporation technique journal, January 2016

Self-regulated growth and tunable properties of CuSbS2 solar absorbers journal, January 2015

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Exciton transitions from spin-orbit split off valence bands in layer compound InSe journal, February 1980

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The crystal chemistry of the solid solution series between chalcostibite (CuSbS 2 ) and emplectite (CuBiS 2 ) journal, February 1997

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Crystal structures of chalcostibite (CuSbS 2 ) and emplectite (CuBiS 2 ): Structural relationship of stereochemical activity between chalcostibite and emplectite journal, January 2005

Solar cell efficiency tables (Version 45): Solar cell efficiency tables journal, December 2014

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Accelerated development of CuSbS 2 thin film photovoltaic device prototypes : Accelerated development of CuSbS journal, February 2016

Energy bands of AgIn S 2 in the chalcopyrite and orthorhombic structures journal, February 1974

Existence of Hyperbolic Excitons journal, January 1967

Core Levels, Band Alignments, and Valence-Band States in CuSbS 2 for Solar Cell Applications journal, November 2017

Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor journal, August 2014

Geometry, Electronic Structure, and Bonding in CuMCh 2 (M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials? journal, March 2012

The influence of the precursor concentration on CuSbS2 thin films deposited from aqueous solutions journal, May 2007

Solvothermal crystal growth of CuSbQ2 (Q=S, Se) and the correlation between macroscopic morphology and microscopic structure journal, February 2009

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

Temperature dependence of the band gap of perovskite semiconductor compound CsSnI3 journal, September 2011

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

Thin film solar cell based on CuSbS 2 absorber prepared by chemical bath deposition (CBD) journal, March 2017

Numerical Experiments on the Absorption Lineshape of the Exciton under Lattice Vibrations. I. The Overall Lineshape. journal, May 1982

Characterization of defects in copper antimony disulfide journal, January 2017

Exciton Binding Energy of Monolayer WS2 journal, March 2015

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Thin films of copper antimony sulfide: A photovoltaic absorber material journal, January 2015

Effects of the isotopic composition on the fundamental gap of CuCl journal, June 1998

Low-Temperature Atomic Layer Deposition of CuSbS 2 for Thin-Film Photovoltaics journal, January 2017

Valley excitons in two-dimensional semiconductors journal, December 2014

Determination of layer-dependent exciton binding energies in few-layer black phosphorus journal, March 2018

Microscopic Analysis and Applications of the Cu(Sb,Bi)S 2 High Optical Absorption journal, April 2015

CuSbS 2 as a Promising Earth-Abundant Photovoltaic Absorber Material: A Combined Theoretical and Experimental Study journal, May 2014

Temperature dependence of the energy gap in semiconductors journal, January 1967

Semiconductor Optics book, January 2005

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets journal, May 2021

High-resolution X-ray luminescence extension imaging journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect journal, February 2020

An ultrasensitive molybdenum-based double-heterojunction phototransistor text, January 2021

Semiconductor Optics book, March 2007

GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite text, January 2013

Exciton Binding Energy of Monolayer WS2 text, January 2014

An experimental and theoretical study into NaSbS 2 as an emerging solar absorber journal, January 2019

Title: Band gap temperature-dependence and exciton-like state in copper antimony sulphide, CuSbS₂

Exciton binding energy in bulk MoS ₂ : A reassessment
journal, March 2016

Transmission spectra of some transition metal dichalcogenides. II. Group VIA: trigonal prismatic coordination
journal, December 1972

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

Nonexistence of Hyperbolic Excitons
journal, July 1966

Strukturelle und morphologische Zusammenhänge bei Erzen vom Formeltyp ABC2
journal, January 1933

Cu(Sb,Bi)(S,Se)2 as Indium-free Absorber Material with High Optical Efficiency
journal, January 2014

Semiconductor Optics
book, January 2012

Fabrication and characterization of cost-efficient CuSbS2 thin film solar cells using hybrid inks
journal, July 2016

Post annealing effects on structural, optical and electrical properties of CuSbS2 thin films fabricated by combinatorial thermal evaporation technique
journal, January 2016

Self-regulated growth and tunable properties of CuSbS2 solar absorbers
journal, January 2015

Optical and structural properties of CuSbS2 thin films grown by thermal evaporation method
journal, February 2009

Exciton transitions from spin-orbit split off valence bands in layer compound InSe
journal, February 1980

Quasi-particle electronic band structure and alignment of the V-VI-VII semiconductors SbSI, SbSBr, and SbSeI for solar cells
journal, March 2016

The crystal chemistry of the solid solution series between chalcostibite (CuSbS ₂ ) and emplectite (CuBiS ₂ )
journal, February 1997

Inverse Design of High Absorption Thin-Film Photovoltaic Materials
journal, August 2012

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Mono-, Few-, and Multiple Layers of Copper Antimony Sulfide (CuSbS ₂ ): A Ternary Layered Sulfide
journal, January 2014

Crystal structures of chalcostibite (CuSbS ₂ ) and emplectite (CuBiS ₂ ): Structural relationship of stereochemical activity between chalcostibite and emplectite
journal, January 2005

Solar cell efficiency tables (Version 45): Solar cell efficiency tables
journal, December 2014

Two-stage co-evaporated CuSbS2 thin films for solar cells
journal, September 2016

Accelerated development of CuSbS ₂ thin film photovoltaic device prototypes : Accelerated development of CuSbS
journal, February 2016

Energy bands of AgIn $S_{2}$ in the chalcopyrite and orthorhombic structures
journal, February 1974

Existence of Hyperbolic Excitons
journal, January 1967

Core Levels, Band Alignments, and Valence-Band States in CuSbS ₂ for Solar Cell Applications
journal, November 2017

Giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
journal, August 2014

Geometry, Electronic Structure, and Bonding in CuMCh ₂ (M = Sb, Bi; Ch = S, Se): Alternative Solar Cell Absorber Materials?
journal, March 2012

The influence of the precursor concentration on CuSbS2 thin films deposited from aqueous solutions
journal, May 2007

Solvothermal crystal growth of CuSbQ2 (Q=S, Se) and the correlation between macroscopic morphology and microscopic structure
journal, February 2009

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

Temperature dependence of the band gap of perovskite semiconductor compound CsSnI₃
journal, September 2011

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

Thin film solar cell based on CuSbS 2 absorber prepared by chemical bath deposition (CBD)
journal, March 2017

Numerical Experiments on the Absorption Lineshape of the Exciton under Lattice Vibrations. I. The Overall Lineshape.
journal, May 1982

Characterization of defects in copper antimony disulfide
journal, January 2017

Exciton Binding Energy of Monolayer WS2
journal, March 2015

CuSbS ₂ and CuBiS ₂ as potential absorber materials for thin-film solar cells
journal, May 2013

Thin films of copper antimony sulfide: A photovoltaic absorber material
journal, January 2015

Effects of the isotopic composition on the fundamental gap of CuCl
journal, June 1998

Low-Temperature Atomic Layer Deposition of CuSbS ₂ for Thin-Film Photovoltaics
journal, January 2017

Valley excitons in two-dimensional semiconductors
journal, December 2014

Determination of layer-dependent exciton binding energies in few-layer black phosphorus
journal, March 2018

Microscopic Analysis and Applications of the Cu(Sb,Bi)S ₂ High Optical Absorption
journal, April 2015

CuSbS ₂ as a Promising Earth-Abundant Photovoltaic Absorber Material: A Combined Theoretical and Experimental Study
journal, May 2014

Temperature dependence of the energy gap in semiconductors
journal, January 1967

Semiconductor Optics
book, January 2005

Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
journal, May 2021

High-resolution X-ray luminescence extension imaging
journal, February 2021

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

An ultrasensitive molybdenum-based double-heterojunction phototransistor
text, January 2021

Semiconductor Optics
book, March 2007

GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite
text, January 2013

Exciton Binding Energy of Monolayer WS2
text, January 2014

An experimental and theoretical study into NaSbS ₂ as an emerging solar absorber
journal, January 2019