J. Semicond. > 2017, Volume 38 > Issue 1 > 011006, doi: 10.1088/1674-4926/38/1/011006
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SPECIAL TOPIC ON PEROVSKITE SOLAR CELLS

Calculation studies on point defects in perovskite solar cells

Dan Han1, 2, Chenmin Dai2 and Shiyou Chen2,

+ Author Affiliations

 Corresponding author: Shiyou Chen, Email:chensy@ee.ecnu.edu.cn

PDF

Abstract: The close-to-optimal band gap, large absorption coefficient, low manufacturing cost and rapid increase in power conversion efficiency make the organic-inorganic hybrid halide (CH3NH3PbI3) and related perovskite solar cells very promising for commercialization. The properties of point defects in the absorber layer semiconductors have important influence on the photovoltaic performance of solar cells, so the investigation on the defect properties in the perovskite semiconductors is necessary for the optimization of their photovoltaic performance. In this work, we give a brief review to the first-principles calculation studies on the defect properties in a series of perovskite semiconductors, including the organic-inorganic hybrid perovskites and inorganic halide perovskites. Experimental identification of these point defects and characterization of their properties are called for.

Key words: point defects, perovskite solar cells, non-radiative recombination



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Fig. 1.  (Color online) The calculated formation energy of intrinsic defects in α-MAPbI3 under three representative chemical conditions. (a) I-rich and Pb-poor. (b) moderate. (c) I-poor and Pb-rich. Reprinted with permission from Ref. [38].

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Fig. 2.  The transition energy levels of 12 intrinsic defects: (a) acceptor defects and (b) donor defects. Reprinted with permission from Ref. [38].

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Fig. 3.  (Color online) The structures around two Ii+ sites (a, b) and one I i- site (c). Only one Pb-I layer (parallel to the \textit{ab} plane) is shown, with the red and blue balls representing Pb and I atoms, respectively. Reprinted with permission from Ref. [42].

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Fig. 4.  The calculated transition energy levels of V I, I i, I MA, Pb i, and Pb MA in β-MAPbI3 calculated using different levels of exchange-correlation functional approximations and spin-orbit coupling, including GGA-non-SOC, GGA-SOC, and HSE-SOC (α = 0. 43). Reprinted with permission from Ref. [42].

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Fig. 5.  (Color online) The calculated formation energy of β-MAPbI3 under (a) I-rich and Pb-poor conditions, (b) I-poor and Pb-rich conditions. The red shading area denotes the concentration of defects with deep levels exceeding 1015cm-3 and the green shading area denotes the concentration of defects with deep levels below 1015cm-3. Reprinted with permission from Ref. [44]. Note that the symbols of the anti-site defects in Ref. [44] are different from those in other papers[38, 42, 45-47] which adopted the standard Kröger-Vink notation, with IPb representing I replacing Pb, but here IPb representing I substituted by Pb.

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Fig. 6.  (Color online) Structures before the SA relaxation (shaded) and after SA relaxation (not shaded) for V I, Pb i and I MA. (a) A Pb-Pb dimer forms near the I vacancy after relaxation. (b) A Pb-Pb dimer forms near Pb interstitial. (c) An I-I-I trimer forms when MA is replaced by I. Reprinted with permission from Ref. [45].

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Fig. 7.  (Color online) Formation energy as a function of Fermi level of four defects with deep transition energy levels under different chemical potential conditions. Reprinted with permission from Ref. [45].

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Fig. 8.  The transition energy levels of 12 intrinsic defects. Blue lines represent (0/-) transition energy levels and brown lines represent (+/0) transition energy levels. Bold lines means they are deep levels. Reprinted with permission from Refs. [45, 47].

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Fig. 9.  (Color online) Formation energy as a function of Fermi level of the vacancy defects and band-edge defects under different chemical potential conditions at T= 300 K. Reprinted with permission from Ref. [52].

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Fig. 10.  Formation energies of intrinsic defects except vacancies (due to their shallow nature). Reprinted with permission from Ref. [56].

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Fig. 11.  (Color online) The stable chemical potential region of single-phase CsSnI3. Reprinted with permission from Ref. [69].

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Fig. 12.  (Color online) Formation energies as a function of Fermi energy of intrinsic defects in CsSnI3 under two different chemical conditions, A (Sn-rich) and D (Sn-poor). Reprinted with permission from Ref. [69].

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Fig. 13.  (Color online) Transition energy levels of intrinsic defects in CsSnI3. Reprinted with permission from Ref. [69].

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[1]
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[2]
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[3]
Richter A, Hermle M, Glunz S W. Reassessment of the limiting efficiency for crystalline silicon solar cells. IEEE J Photovoltaics, 2013, 3(4):1184 doi: 10.1109/JPHOTOV.2013.2270351
[4]
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[5]
Polman A, Knight M, Garnett E C, et al. Photovoltaic materials:Present efficiencies and future challenges. Science, 2016, 352(6283):307 http://cn.bing.com/academic/profile?id=2566ee25e2375841f14f093c90d3bc19&encoded=0&v=paper_preview&mkt=zh-cn
[6]
Kayes B M, Hui N, Twist R, et al. 27.6% conversion efficiency, a new record for single-junction solar cells under 1 sun illumination. 201137th IEEE Photovoltaic Specialists Conference, 2011:000004 https://www.researchgate.net/publication/261038160_276_Conversion_efficiency_a_new_record_for_single-junction_solar_cells_under_1_sun_illumination
[7]
King R R, Law D C, Edmondson K M, et al. 40% efficient metamorphic GaInP/GaInAs/Ge multijunction solar cells. Appl Phys Lett, 2007, 90(18):183516 doi: 10.1063/1.2734507
[8]
Geisz J F, Kurtz S, Wanlass M W, et al. High-efficiency GaInP/GaAs/InGaAs triple-junction solar cells grown inverted with a metamorphic bottom junction. Appl Phys Lett, 2007, 91(2):023502 doi: 10.1063/1.2753729
[9]
Ma J, Kuciauskas D, Albin D, et al. Dependence of the minoritycarrier lifetime on the stoichiometry of CdTe using time-resolved photoluminescence and first-principles calculations. Phys Rev Lett, 2013, 111(6):067402 doi: 10.1103/PhysRevLett.111.067402
[10]
Wei S H, Zhang S. Chemical trends of defect formation and doping limit in II-VI semiconductors:the case of CdTe. Phys Rev B, 2002, 66:155211 doi: 10.1103/PhysRevB.66.155211
[11]
Todorov T K, Reuter K B, Mitzi D B. High-efficiency solar cell with earth-abundant liquid-processed absorber. Adv Mater, 2010, 22(20):E156 doi: 10.1002/adma.200904155
[12]
Wei W, Winkler M T, Gunawan O, et al. Device characteristics of CZTSSe thin-film solar cells with 12.6% efficiency. Adv Energy Mater, 2014, 4(7):1301465 doi: 10.1002/aenm.201301465
[13]
Zhang S B, Wei S H, Zunger A, et al. Defect physics of the CuInSe2 chalcopyrite semiconductor. Phys Rev B, 1998, 57(16):9642 doi: 10.1103/PhysRevB.57.9642
[14]
Huang B, Chen S, Deng H X, et al. Origin of reduced efficiency in Cu(In, Ga)Se2 solar cells with high Ga concentration:Alloy solubility versus intrinsic defects. IEEE J Photovoltaics, 2014, 4(1):477 doi: 10.1109/JPHOTOV.2013.2285617
[15]
Tanaka K, Oonuki M, Moritake N, et al. Cu2ZnSnS4 thin film solar cells prepared by non-vacuum processing. Sol Energy Mater Sol Cells, 2009, 93(5):583 doi: 10.1016/j.solmat.2008.12.009
[16]
Weber A, Schmidt S, Abou-Ras D, et al. Texture inheritance in thin-film growth of Cu2ZnSnS4. Appl Phys Lett, 2009, 95(4):041904 doi: 10.1063/1.3192357
[17]
Lin X, Ennaoui A, Levcenko S, et al. Defect study of Cu2ZnSn(SxSe1-x)(4) thin film absorbers using photoluminescence and modulated surface photovoltage spectroscopy. Appl Phys Lett, 2015, 106(1):013903 doi: 10.1063/1.4905311
[18]
Cui H, Liu X, Liu F, et al. Boosting Cu2ZnSnS4 solar cells efficiency by a thin Ag intermediate layer between absorber and back contact. Appl Phys Lett, 2014, 104(4):041115 doi: 10.1063/1.4863951
[19]
Kim J, Hiroi H, Todorov T K, et al. High efficiency Cu2ZnSn(S, Se)(4) solar cells by applying a double In2S3/CdS emitter. Adv Mater, 2014, 26(44):7427 doi: 10.1002/adma.201402373
[20]
Gunawan O, Todorov T K, Mitzi D B. Loss mechanisms in hydrazine-processed Cu2ZnSn(S, Se)(4) solar cells. Appl Phys Lett, 2010, 97(23):233506 doi: 10.1063/1.3522884
[21]
Etgar L, Gao P, Xue Z, et al. Mesoscopic CH3NH3PbI3/TiO2 heterojunction solar cells. J Am Chem Soc, 2012, 134(42):17396 doi: 10.1021/ja307789s
[22]
Chung I, Lee B, He J, et al. All-solid-state dye-sensitized solar cells with high efficiency. Nature, 2012, 485(7399):486 doi: 10.1038/nature11067
[23]
Lee M M, Teuscher J, Miyasaka T, et al. Efficient hybrid solar cells based on meso-superstructured organometal halide perovskites. Science, 2012, 338(6107):643 doi: 10.1126/science.1228604
[24]
Conings B, Baeten L, De Dobbelaere C, et al. Perovskite-based hybrid solar cells exceeding 10% efficiency with high reproducibility using a thin film sandwich approach. Adv Mater, 2014, 26(13):2041 doi: 10.1002/adma.201304803
[25]
Baikie T, Fang Y, Kadro J M, et al. Synthesis and crystal chemistry of the hybrid perovskite (CH3NH3) PbI3 for solid-state sensitised solar cell applications. J Mater Chem A, 2013, 1(18):5628 doi: 10.1039/c3ta10518k
[26]
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    Received: 23 August 2016 Revised: 26 October 2016 Online: Published: 01 January 2017

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      Article Navigation >  Journal of Semiconductors  > 2017  >  38(1): 011006
      Dan Han, Chenmin Dai, Shiyou Chen. Calculation studies on point defects in perovskite solar cells[J]. Journal of Semiconductors, 2017, 38(1): 011006. doi: 10.1088/1674-4926/38/1/011006 D Han, C M Dai, S Y Chen. Calculation studies on point defects in perovskite solar cells[J]. J. Semicond., 2017, 38(1): 011006. doi: 10.1088/1674-4926/38/1/011006.Export: BibTex EndNote
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      Dan Han, Chenmin Dai, Shiyou Chen. Calculation studies on point defects in perovskite solar cells[J]. Journal of Semiconductors, 2017, 38(1): 011006. doi: 10.1088/1674-4926/38/1/011006

      D Han, C M Dai, S Y Chen. Calculation studies on point defects in perovskite solar cells[J]. J. Semicond., 2017, 38(1): 011006. doi: 10.1088/1674-4926/38/1/011006.
      Export: BibTex EndNote
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      Calculation studies on point defects in perovskite solar cells

      doi: 10.1088/1674-4926/38/1/011006
      • 1.

        Department of Physics, East China Normal University, Shanghai 200241, China

      • 2.

        Key Laboratory of Polar Materials and Devices (MOE), East China Normal University, Shanghai 200241, China

      Funds:

      the Shu-Guang Program 15SG20

      the Shanghai Rising-Star Program 14QA1401500

      the CC of ECNU 

      the National Natural Science Foundation of China 61574059

      Project supported by the National Natural Science Foundation of China (No. 61574059), the Shanghai Rising-Star Program (No.14QA1401500), the Shu-Guang Program (15SG20), and the CC of ECNU

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      • Corresponding author: Shiyou Chen, Email:chensy@ee.ecnu.edu.cn
      • Received Date: 2016-08-23
      • Revised Date: 2016-10-26
      • Published Date: 2017-01-01

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