The role of Sb in solar cell material Cu2ZnSnS4

Zhang, Xiaoli; Han, Miaomiao; Zeng, Zhi; Duan, Yuhua

doi:10.1039/C7TA01090G

Title: The role of Sb in solar cell material Cu₂ZnSnS₄

Abstract

In this paper, based on first-principles calculations we report a possible mechanism of the efficiency improvement of the Sb-doped Cu₂ZnSnS₄ (CZTS) solar cells from the Sb-related defect point of view. Different from Sb in CuInSe₂ which substituted the Cu atomic site and acted as group-13 elements on the Cu-poor growth condition, we find out that Sb prefers to substitute Sn atomic site and acts as group-14 elements on the Cu-poor growth condition in CZTS. At low Sb concentration, Sb_Sn produces a deep defect level which is detrimental for the solar cell application. At high Sb concentration, Sb 5s states form an isolated half-filled intermediate band at 0.5 eV above the valence band maximum which will increase the photocurrent as well as the solar cell efficiency.

Authors:

^[1]; Han, Miaomiao ^[2]; Zeng, Zhi ^[2]; Duan, Yuhua ^[3]

Chinese Academy of Sciences, Hefei (China)
Chinese Academy of Sciences, Hefei (China); Univ. of Science and Technology of China, Hefei (China)
National Energy Technology Lab. (NETL), Pittsburgh, PA (United States)

Publication Date:: 2017-03-03

Research Org.:: National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States)

Sponsoring Org.:: USDOE Office of Fossil Energy (FE)

OSTI Identifier:: 1346866

Report Number(s):: NETL-PUB-21032
Journal ID: ISSN 2050-7488; JMCAET

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Materials Chemistry. A

Additional Journal Information:: Journal Volume: 5; Journal Issue: 14; Journal ID: ISSN 2050-7488

Publisher:: Royal Society of Chemistry

Country of Publication:: United States

Language:: English

Subject:: 14 SOLAR ENERGY; 36 MATERIALS SCIENCE

Citation Formats


                    Zhang, Xiaoli, Han, Miaomiao, Zeng, Zhi, and Duan, Yuhua. The role of Sb in solar cell material Cu2ZnSnS4.  United States: N. p., 2017. 
Web.  doi:10.1039/C7TA01090G.

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                    Zhang, Xiaoli, Han, Miaomiao, Zeng, Zhi, & Duan, Yuhua. The role of Sb in solar cell material Cu2ZnSnS4.  United States.  https://doi.org/10.1039/C7TA01090G

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                    Zhang, Xiaoli, Han, Miaomiao, Zeng, Zhi, and Duan, Yuhua. Fri .  
"The role of Sb in solar cell material Cu2ZnSnS4".  United States.  https://doi.org/10.1039/C7TA01090G.  https://www.osti.gov/servlets/purl/1346866.

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@article{osti_1346866,

  title        = {The role of Sb in solar cell material Cu2ZnSnS4},

  author       = {Zhang, Xiaoli and Han, Miaomiao and Zeng, Zhi and Duan, Yuhua},

  abstractNote = {In this paper, based on first-principles calculations we report a possible mechanism of the efficiency improvement of the Sb-doped Cu2ZnSnS4 (CZTS) solar cells from the Sb-related defect point of view. Different from Sb in CuInSe2 which substituted the Cu atomic site and acted as group-13 elements on the Cu-poor growth condition, we find out that Sb prefers to substitute Sn atomic site and acts as group-14 elements on the Cu-poor growth condition in CZTS. At low Sb concentration, SbSn produces a deep defect level which is detrimental for the solar cell application. At high Sb concentration, Sb 5s states form an isolated half-filled intermediate band at 0.5 eV above the valence band maximum which will increase the photocurrent as well as the solar cell efficiency.},

  doi          = {10.1039/C7TA01090G},

  journal      = {Journal of Materials Chemistry. A},

  number       = 14,

  volume       = 5,

  place        = {United States},

  year         = {2017},

  month        = {3}

}

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Title: The role of Sb in solar cell material Cu2ZnSnS4

Abstract

Citation Formats

Properties of Cu(In,Ga)Se 2 solar cells with new record efficiencies up to 21.7% : Properties of Cu(In,Ga)Se journal, December 2014

Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency journal, November 2013

Optimization of CIGS-Based PV Device through Antimony Doping journal, January 2010

First-principles calculations for defects and impurities: Applications to III-nitrides journal, April 2004

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

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Tuning the Band Gap of Cu 2 ZnSn(S,Se) 4 Thin Films via Lithium Alloying journal, February 2016

Effects of Sb-doping on the grain growth of Cu(In, Ga)Se2 thin films fabricated by means of single-target sputtering journal, January 2013

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Effects of Bi Incorporation on Cu(In 1- x ,Ga x )Se 2 Thin Films and Solar Cells journal, October 2012

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Electrical and Optical Properties of Stannite-Type Quaternary Semiconductor Thin Films journal, November 1988

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

Cu 2 ZnSnS 4 Thin Films Generated from a Single Solution Based Precursor: The Effect of Na and Sb Doping journal, July 2016

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Title: The role of Sb in solar cell material Cu₂ZnSnS₄

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First-principles calculations for defects and impurities: Applications to III-nitrides
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Projector augmented-wave method
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journal, July 1996

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journal, February 2016

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Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion
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Effects of Bi Incorporation on Cu(In _{1- x} ,Ga _x )Se ₂ Thin Films and Solar Cells
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Incorporation of Li dopant into Cu ₂ ZnSnSe ₄ photovoltaic absorber: hybrid-functional calculations
journal, November 2015

Potassium-induced surface modification of Cu(In,Ga)Se2 thin films for high-efficiency solar cells
journal, November 2013

Assessment of correction methods for the band-gap problem and for finite-size effects in supercell defect calculations: Case studies for ZnO and GaAs
journal, December 2008

Intermediate bands versus levels in non-radiative recombination
journal, June 2006

Density functional theory calculations of defect energies using supercells
journal, November 2009

Towards sustainable materials for solar energy conversion: Preparation and photoelectrochemical characterization of Cu2ZnSnS4
journal, April 2008

Evaluation of the efficiency potential of intermediate band solar cells based on thin-film chalcopyrite materials
journal, April 2008

Finite-size supercell correction schemes for charged defect calculations
journal, July 2012

Surfactant modified growth of CuInSe2 thin films
journal, February 1996

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

The effects of dopant impurities on Cu2ZnSnS4 system Raman properties
journal, November 2014

Effects of Sodium on Polycrystalline Cu(In,Ga)Se2 and Its Solar Cell Performance
journal, January 1998

Electrical and Optical Properties of Stannite-Type Quaternary Semiconductor Thin Films
journal, November 1988

Structural, electrical and optical properties of Bi-doped CuInS2 thin films grown by vacuum evaporation method
journal, September 2006

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

Cu ₂ ZnSnS ₄ Thin Films Generated from a Single Solution Based Precursor: The Effect of Na and Sb Doping
journal, July 2016

Deep electron traps and origin of $p$ -type conductivity in the earth-abundant solar-cell material Cu $_{2}$ ZnSnS $_{4}$
journal, April 2013

Intrinsic point defects in CuInSe $_{2}$ and CuGaSe $_{2}$ as seen via screened-exchange hybrid density functional theory
journal, June 2013

The instability of S vacancies in Cu ₂ ZnSnS ₄
journal, January 2016

Antimony‐Doped Tin Oxide as Transparent Back Contact in Cu ₂ ZnSnS ₄ Thin‐Film Solar Cells
journal, September 2019

Screening of suitable cationic dopants for solar absorber material CZTS/Se: A first principles study
journal, November 2019

Intermediate band solar cell materials through the doping of group-VA elements (N, P, As and Sb) in Cu ₂ ZnSiSe ₄
journal, January 2019

Impact of various dopant elements on the properties of kesterite compounds for solar cell applications: a status review
journal, January 2019

Performance enhancement of Cu ₂ ZnSn(S,Se)4 solar cell by inserting Sb and Sb ₂ Se ₃ doping layer at the bottom of CZTS precursor
journal, December 2019

Doping and alloying of kesterites
journal, August 2019

Investigation of single phase $C u_{2} ZnS n_{x} S b_{1 - x} S_{4}$ compounds processed by mechanochemical synthesis
journal, July 2018