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

Journal Article · Fri Mar 03 00:00:00 EST 2017 · Journal of Materials Chemistry. A

DOI:https://doi.org/10.1039/C7TA01090G· OSTI ID:1346866

^[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)

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.

View Accepted Manuscript (DOE)

Cite

Export

Save

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

Sponsoring Organization:: USDOE Office of Fossil Energy (FE)

OSTI ID:: 1346866

Report Number(s):: NETL-PUB-21032; JMCAET

Journal Information:: Journal of Materials Chemistry. A, Vol. 5, Issue 14; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 29 works

Citation information provided by
Web of Science

References (38)

Properties of Cu(In,Ga)Se ₂ solar cells with new record efficiencies up to 21.7% : Properties of Cu(In,Ga)Se Jackson, Philip; Hariskos, Dimitrios; Wuerz, Roland physica status solidi (RRL) - Rapid Research Letters, Vol. 9, Issue 1 https://doi.org/10.1002/pssr.201409520	journal	December 2014
Device Characteristics of CZTSSe Thin-Film Solar Cells with 12.6% Efficiency Wang, Wei; Winkler, Mark T.; Gunawan, Oki Advanced Energy Materials, Vol. 4, Issue 7, Article No. 1301465 https://doi.org/10.1002/aenm.201301465	journal	November 2013
Optimization of CIGS-Based PV Device through Antimony Doping Yuan, Min; Mitzi, David B.; Liu, Wei Chemistry of Materials, Vol. 22, Issue 2, p. 285-287 https://doi.org/10.1021/cm903428f	journal	January 2010
First-principles calculations for defects and impurities: Applications to III-nitrides Van de Walle, Chris G.; Neugebauer, Jörg Journal of Applied Physics, Vol. 95, Issue 8 https://doi.org/10.1063/1.1682673	journal	April 2004
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Effects of Na on the electrical and structural properties of CuInSe2 Wei, Su-Huai; Zhang, S. B.; Zunger, Alex Journal of Applied Physics, Vol. 85, Issue 10 https://doi.org/10.1063/1.370534	journal	May 1999
Structural and optical characterization of Sb-doped CuInS2 thin films grown by vacuum evaporation method Akaki, Y.; Komaki, H.; Yokoyama, H. Journal of Physics and Chemistry of Solids, Vol. 64, Issue 9-10 https://doi.org/10.1016/S0022-3697(03)00249-X	journal	September 2003
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Tuning the Band Gap of Cu ₂ ZnSn(S,Se) ₄ Thin Films via Lithium Alloying Yang, Yanchun; Kang, Xiaojiao; Huang, Lijian ACS Applied Materials & Interfaces, Vol. 8, Issue 8 https://doi.org/10.1021/acsami.5b11535	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 Zhang, Shu; Wu, Lu; Yue, Ruoyu Thin Solid Films, Vol. 527 https://doi.org/10.1016/j.tsf.2012.11.037	journal	January 2013
Photovoltaic materials: Present efficiencies and future challenges Polman, A.; Knight, M.; Garnett, E. C. Science, Vol. 352, Issue 6283 https://doi.org/10.1126/science.aad4424	journal	April 2016
$n$ -type doping of $CuIn {Se}_{2}$ and $CuGa {Se}_{2}$ Persson, Clas; Zhao, Yu-Jun; Lany, Stephan Physical Review B, Vol. 72, Issue 3 https://doi.org/10.1103/PhysRevB.72.035211	journal	July 2005
Antimony assisted low-temperature processing of CuIn1−xGaxSe2−ySy solar cells Yuan, Min; Mitzi, David B.; Gunawan, Oki Thin Solid Films, Vol. 519, Issue 2 https://doi.org/10.1016/j.tsf.2010.08.135	journal	November 2010
Redirecting focus in CuInSe $_{2}$ research towards selenium-related defects Oikkonen, L. E.; Ganchenkova, M. G.; Seitsonen, A. P. Physical Review B, Vol. 86, Issue 16 https://doi.org/10.1103/PhysRevB.86.165115	journal	October 2012
Electrical and optical properties of CuZnSnS thin films prepared by rf magnetron sputtering process Seol, J.; Lee, S.; Lee, J. Solar Energy Materials and Solar Cells, Vol. 75, Issue 1-2 https://doi.org/10.1016/S0927-0248(02)00127-7	journal	January 2003
Chemical potential dependence of defect formation energies in GaAs: Application to Ga self-diffusion Zhang, S.; Northrup, John Physical Review Letters, Vol. 67, Issue 17 https://doi.org/10.1103/PhysRevLett.67.2339	journal	October 1991
Defect properties of Sb- and Bi-doped CuInSe2: The effect of the deep lone-pair s states Park, Ji-Sang; Yang, Ji-Hui; Ramanathan, Kannan Applied Physics Letters, Vol. 105, Issue 24 https://doi.org/10.1063/1.4904223	journal	December 2014
Effects of Bi Incorporation on Cu(In _{1- x} ,Ga _x )Se ₂ Thin Films and Solar Cells Nakakoba, Hiroya; Yatsushiro, Yuta; Mise, Takahiro Japanese Journal of Applied Physics, Vol. 51, Issue 10S https://doi.org/10.7567/JJAP.51.10NC24	journal	October 2012
Synthesis of Cu ₂ ZnSnS ₄ Nanocrystal Ink and Its Use for Solar Cells Guo, Qijie; Hillhouse, Hugh W.; Agrawal, Rakesh Journal of the American Chemical Society, Vol. 131, Issue 33 https://doi.org/10.1021/ja904981r	journal	August 2009
Incorporation of Li dopant into Cu ₂ ZnSnSe ₄ photovoltaic absorber: hybrid-functional calculations Ghorbani, Elaheh; Mirhosseini, Hossein; Kiss, Janos Journal of Physics D: Applied Physics, Vol. 48, Issue 48 https://doi.org/10.1088/0022-3727/48/48/482001	journal	November 2015
Potassium-induced surface modification of Cu(In,Ga)Se2 thin films for high-efficiency solar cells Chirilă, Adrian; Reinhard, Patrick; Pianezzi, Fabian Nature Materials, Vol. 12, Issue 12 https://doi.org/10.1038/nmat3789	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 Lany, Stephan; Zunger, Alex Physical Review B, Vol. 78, Issue 23, Article No. 235104 https://doi.org/10.1103/PhysRevB.78.235104	journal	December 2008
Intermediate bands versus levels in non-radiative recombination Luque, Antonio; Martí, Antonio; Antolín, Elisa Physica B: Condensed Matter, Vol. 382, Issue 1-2 https://doi.org/10.1016/j.physb.2006.03.006	journal	June 2006
Density functional theory calculations of defect energies using supercells Castleton, C. W. M.; Höglund, A.; Mirbt, S. Modelling and Simulation in Materials Science and Engineering, Vol. 17, Issue 8 https://doi.org/10.1088/0965-0393/17/8/084003	journal	November 2009
Towards sustainable materials for solar energy conversion: Preparation and photoelectrochemical characterization of Cu2ZnSnS4 Scragg, Jonathan J.; Dale, Phillip J.; Peter, Laurence M. Electrochemistry Communications, Vol. 10, Issue 4 https://doi.org/10.1016/j.elecom.2008.02.008	journal	April 2008
Evaluation of the efficiency potential of intermediate band solar cells based on thin-film chalcopyrite materials Martí, Antonio; Marrón, David Fuertes; Luque, Antonio Journal of Applied Physics, Vol. 103, Issue 7 https://doi.org/10.1063/1.2901213	journal	April 2008
Finite-size supercell correction schemes for charged defect calculations Komsa, Hannu-Pekka; Rantala, Tapio T.; Pasquarello, Alfredo Physical Review B, Vol. 86, Issue 4 https://doi.org/10.1103/PhysRevB.86.045112	journal	July 2012
Surfactant modified growth of CuInSe2 thin films Tseng, Bae-Heng; Chang, Geon-Wen; Gu, Gin-Lern Applied Surface Science, Vol. 92 https://doi.org/10.1016/0169-4332(95)00235-9	journal	February 1996
Detailed Balance Limit of Efficiency of p‐n Junction Solar Cells Shockley, William; Queisser, Hans J. Journal of Applied Physics, Vol. 32, Issue 3, p. 510-519 https://doi.org/10.1063/1.1736034	journal	March 1961
The effects of dopant impurities on Cu2ZnSnS4 system Raman properties Sarswat, Prashant K.; Free, Michael L. Journal of Materials Science, Vol. 50, Issue 4 https://doi.org/10.1007/s10853-014-8722-1	journal	November 2014
Effects of Sodium on Polycrystalline Cu(In,Ga)Se2 and Its Solar Cell Performance Kronik, Leeor.; Cahen, David; Schock, Hans Werner Advanced Materials, Vol. 10, Issue 1 https://doi.org/10.1002/(SICI)1521-4095(199801)10:1<31::AID-ADMA31>3.0.CO;2-3	journal	January 1998
Structural, electrical and optical properties of Bi-doped CuInS2 thin films grown by vacuum evaporation method Akaki, Y.; Matsuo, H.; Yoshino, K. physica status solidi (c), Vol. 3, Issue 8 https://doi.org/10.1002/pssc.200669626	journal	September 2006
Intrinsic point defects and complexes in the quaternary kesterite semiconductor ${Cu}_{2} {ZnSnS}_{4}$ Chen, Shiyou; Yang, Ji-Hui; Gong, X. G. Physical Review B, Vol. 81, Issue 24 https://doi.org/10.1103/PhysRevB.81.245204	journal	June 2010
Cu ₂ ZnSnS ₄ Thin Films Generated from a Single Solution Based Precursor: The Effect of Na and Sb Doping Tiwari, Devendra; Koehler, Tristan; Lin, Xianzhong Chemistry of Materials, Vol. 28, Issue 14 https://doi.org/10.1021/acs.chemmater.6b01499	journal	July 2016
Deep electron traps and origin of $p$ -type conductivity in the earth-abundant solar-cell material Cu $_{2}$ ZnSnS $_{4}$ Han, Dong; Sun, Y. Y.; Bang, Junhyeok Physical Review B, Vol. 87, Issue 15 https://doi.org/10.1103/PhysRevB.87.155206	journal	April 2013
Intrinsic point defects in CuInSe $_{2}$ and CuGaSe $_{2}$ as seen via screened-exchange hybrid density functional theory Pohl, Johan; Albe, Karsten Physical Review B, Vol. 87, Issue 24 https://doi.org/10.1103/PhysRevB.87.245203	journal	June 2013
The instability of S vacancies in Cu ₂ ZnSnS ₄ Zhang, Xiaoli; Han, Miaomiao; Zeng, Zhi RSC Advances, Vol. 6, Issue 19 https://doi.org/10.1039/C5RA24585K	journal	January 2016

Cited By (7)

Antimony‐Doped Tin Oxide as Transparent Back Contact in Cu ₂ ZnSnS ₄ Thin‐Film Solar Cells Englund, Sven; Kubart, Tomas; Keller, Jan physica status solidi (a), Vol. 216, Issue 22 https://doi.org/10.1002/pssa.201900542	journal	September 2019
Screening of suitable cationic dopants for solar absorber material CZTS/Se: A first principles study Jyothirmai, M. V.; Saini, Himanshu; Park, Noejung Scientific Reports, Vol. 9, Issue 1 https://doi.org/10.1038/s41598-019-52410-3	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 Jibran, Muhammad; Sun, Xia; Wang, Bing RSC Advances, Vol. 9, Issue 48 https://doi.org/10.1039/c9ra06236j	journal	January 2019
Impact of various dopant elements on the properties of kesterite compounds for solar cell applications: a status review Dhawale, Dattatray S.; Ali, Adnan; Lokhande, Abhishek C. Sustainable Energy & Fuels, Vol. 3, Issue 6 https://doi.org/10.1039/c9se00040b	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 Sun, Luanhong; Shen, Honglie; Yang, Jinghe Materials Research Express, Vol. 6, Issue 12 https://doi.org/10.1088/2053-1591/ab4bee	journal	December 2019
Doping and alloying of kesterites Romanyuk, Yaroslav E.; Haass, Stefan G.; Giraldo, Sergio Journal of Physics: Energy, Vol. 1, Issue 4 https://doi.org/10.1088/2515-7655/ab23bc	journal	August 2019
Investigation of single phase $C u_{2} ZnS n_{x} S b_{1 - x} S_{4}$ compounds processed by mechanochemical synthesis Neves, F.; Stark, A.; Schell, N. Physical Review Materials, Vol. 2, Issue 7 https://doi.org/10.1103/physrevmaterials.2.075404	journal	July 2018

Similar Records

Defect properties of Sb- and Bi-doped CuInSe{sub 2}: The effect of the deep lone-pair s states

Journal Article · Mon Dec 15 00:00:00 EST 2014 · Applied Physics Letters · OSTI ID:1346866

Park, Ji-Sang; Yang, Ji-Hui; Ramanathan, Kannan; +1 more

Theoretical limits on the stability of single-phase kesterite-Cu{sub 2}ZnSnS{sub 4}

Journal Article · Wed Jan 21 00:00:00 EST 2015 · Journal of Applied Physics · OSTI ID:1346866

Sarker, Pranab; Al-Jassim, Mowafak M.

Optimizing kesterite solar cells from Cu ₂ ZnSnS ₄ to Cu ₂ CdGe(S,Se) ₄

Journal Article · Tue Apr 20 00:00:00 EDT 2021 · Journal of Materials Chemistry. A · OSTI ID:1346866

Wexler, Robert B.; Gautam, Gopalakrishnan Sai; Carter, Emily A.

Related Subjects

14 SOLAR ENERGY
36 MATERIALS SCIENCE

Title: The role of Sb in solar cell material Cu2ZnSnS4

Citation Formats

References (38)

Cited By (7)

Similar Records

Related Subjects

Title: The role of Sb in solar cell material Cu₂ZnSnS₄