Photovoltaic properties of novel quaternary chalcogenides based on high-throughput screening and first-principles calculations

Kang Jia-Xing; Yan Quan-He; Cao Hao-Yu; Meng Wei-Wei; Xu Fei; Hong Feng

doi:10.7498/aps.73.20240795

Abstract

In recent decades, the demand for clean energy has promoted extensive research on solar cells as a key renewable energy source. Among the various emerging absorber layer materials, Kesterite-type semiconductors have aroused significant interest. Especially, Kesterite Cu₂ZnSnS₄(CZTS) stands out as a promising candidate for low-cost thin-film solar cells due to its direct bandgap, high optical absorption coefficient, suitable bandgap (1.39–1.52 eV), and abundance of constituent elements. However, the power conversion efficiency (PCE) of CZTS-based solar cells currently lags behind that of Cu(In,Ga)Se₂ (CIGS) cells, mainly due to insufficient open-circuit voltage caused by a large number of disordered cations and defect clusters, resulting in non-radiative recombination and band-tail states.To address these challenges, partial or complete cation substitution has become a viable strategy for altering the harmful defects in CZTS. This study proposes a heterovalent substitution of Zn in CZTS and explores the potential of novel quaternary chalcogenide compound A₂M₂M'Q₄ (A = Na, K, Rb, Cs, In, Tl; M = Cu, Ag, Au; M' = Ti, Zr, Hf, Ge, Sn; Q = S, Se, Te) as absorbers for solar cells. By substituting elements in five prototype structures, a comprehensive material database comprising 1350 A₂M₂M'Q₄ compounds is established.High-throughput screening and first-principles calculations are used to evaluate the thermodynamic stabilities, band gaps, spectroscopic limited maximum efficiencies (SLMEs), and phonon dispersions of these compounds. Our research results indicate that 543 compounds exhibit thermodynamic stability (E_hull < 0.01 eV/atom), 202 compounds possess suitable band gaps (1.0–1.5 eV), and 10 compounds meet all the criteria for thermodynamic and dynamic stability, suitable band gaps, and high optical absorption performance (10⁴–10⁶ cm^–1), with theoretical SLME values exceeding 30%.Notably, Ibam-Rb₂Ag₂GeTe₄ exhibits the highest SLME (31.8%) in these candidates, featuring a band gap of 1.27 eV and a small carrier effective mass (< m₀). The electronic structures and optical properties of these compounds are comparable to those of CZTS, which makes them suitable for highly efficient single-junction thin-film solar cells.All the data presented in this work can be found at https://www.doi.org/10.57760/sciencedb.j00213.00006.

Keywords:

Authors and contacts

1.
Shanghai Key Laboratory of High Temperature Superconductors, College of Sciences, Shanghai University, Shanghai 200444, China
2.
South China Academy of Advanced Optoelectronics, South China Normal University, Guangzhou 510006, China
3.
State Key Laboratory of Surface Physics, Department of Physics, Fudan University, Shanghai 200433, China

Corresponding author: Xu Fei, feixu@shu.edu.cn ; Hong Feng, fenghong@shu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 62350054, 12175131, 12374379).

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References

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Cited By

图 1 5种四元硫族化合物A₂M₂M'Q₄原型的晶体结构

Figure 1. Five prototypes of A₂M₂M'Q₄.

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图 2 使用高通量第一性原理计算筛选新材料的工作流程示意图

Figure 2. Schematic workflow of novel materials’ discovery with high-throughput first principle calculations.

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图 3 (a) 1350种A₂M₂M'Q₄化合物的E_hull和$ {{E}}_{\text{g}}^{\text{PBE}} $的散点图和直方图; (b) 202种化合物的ΔE_g直方图

Figure 3. (a) The scatter plot and histograms of E_hull and $ {{E}}_{\text{g}}^{\text{PBE}} $ for 1350 A₂M₂M'Q₄ compounds; (b) histogram of ΔE_g for 202 compounds.

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图 4 (a) 72种化合物在薄膜厚度为2 μm时的SLME与$ {{E}}_{\text{g}}^{\text{HSE}} $的关系图, 蓝线为Shockley-Queisser极限; (b) Ibam-Rb₂Ag₂SnTe₄的声子色散谱; 4种SLME超过31%的候选材料, CZTS和CZTSe的(c) SLME与薄膜厚度的关系和(d) 光吸收系数

Figure 4. (a) SLME at 2 μm vs. the HSE bandgap $ {{E}}_{\text{g}}^{\text{HSE}} $ for the 72 compounds, the blue curve represents the Shockley-Queisser limit; (b) phonon dispersion of Ibam-Rb₂Ag₂SnTe₄; (c) thickness dependent SLME values and (d) optical absorption spectra of the top 4 compounds (SLME > 31%), CZTS and CZTSe.

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图 5 (a) Ibam-Rb₂Ag₂GeTe₄; (b) P2/c-Rb₂Cu₂GeTe₄的能带结构、分态密度、晶体结构和载流子有效质量

Figure 5. Band structure, partial density of states (PDOS), structure and effective mass of (a) Ibam-Rb₂Ag₂GeTe₄; (b) P2/c-Rb₂Cu₂GeTe₄.

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表 1 四元硫族化合物A₂M₂M'Q₄实验报道的带隙和结构与本工作的对比

Table 1. Reported structures and bandgap for A₂M₂M'Q₄ systems.

Compounds	E_hull/(eV·atom^–1)	Stable phase		E_g/eV
Compounds	E_hull/(eV·atom^–1)	Experiment	This work	Experiment	HSE06
Na₂Cu₂ZrS₄^[43]	0.129	C2/m	Ibam	—	0.07
Cs₂Ag₂ZrTe₄^[44]	0	C222	C222	—	2.08
Rb₂Cu₂SnS₄^[38]	0.012	Ibam	Ibam	2.08	2.02
K₂Ag₂SnSe₄^[41]	0	P2/c	P2/c	1.8	1.69
Cs₂Ag₂TiS₄^[45]	0.001	P4₂/mcm	P4₂/mcm	2.44	2.44
Cs₂Cu₂TiS₄^[45]	0	P4₂/mcm	P4₂/mcm	—	2.56
K₂Cu₂TiS₄^[45]	0.002	P4₂/mcm	P4₂/mcm	2.04	2.62
Rb₂Ag₂TiS₄^[45]	0.002	P4₂/mcm	P4₂/mcm	2.33	2.45
Rb₂Cu₂TiS₄^[45]	0.001	P4₂/mcm	P4₂/mcm	2.19	2.63

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[1]	Gloeckler M, Sankin I, Zhao Z 2013 IEEE J. Photovolt. 3 1389 Google Scholar
[2]	Sobayel K, Shahinuzzaman M, Amin N, Karim M R, Dar M A, Gul R, Alghoul M A, Sopian K, Hasan A K M, Akhtaruzzaman M 2020 Sol. Energy 207 479 Google Scholar
[3]	Zhou J Z, Xu X, Wu H J, Wang J L, Lou L C, Yin K, Gong Y C, Shi J J, Luo Y H, Li D M, Xin H, Meng Q B 2023 Nat. Energy 8 526 Google Scholar
[4]	Zhang Z F, Yuan X, Lu Y S, He D M, Yan Q H, Cao H Y, Hong F, Jiang Z M, Xu R, Ma Z Q, Song H W, Xu F 2024 Acta Phys. Sin. 73 098803 Google Scholar
[5]	Wang J, Chen H, Wei S H, Yin W J 2019 Adv. Mater. 31 1806593 Google Scholar
[6]	Keller J, Kiselman K, Donzel Gargand O, Martin N M, Babucci M, Lundberg O, Wallin E, Stolt L, Edoff M 2024 Nat. Energy 9 467 Google Scholar
[7]	Todorov T K, Tang J, Bag S, Gunawan O, Gokmen T, Zhu Y, Mitzi D B 2013 Adv. Energy Mater. 3 34 Google Scholar
[8]	Wang K, Gunawan O, Todorov T, Shin B, Chey S J, Bojarczuk N A, Mitzi D, Guha S 2010 Appl. Phys. Lett. 97 143508 Google Scholar
[9]	Mitzi D B, Gunawan O, Todorov T K, Wang K, Guha S 2011 Sol. Energy Mater. Sol. Cells 95 1421 Google Scholar
[10]	Niki S, Contreras M, Repins I, Powalla M, Kushiya K, Ishizuka S, Matsubara K 2010 Prog. Photovoltaics 18 453 Google Scholar
[11]	Chen S Y, Walsh A, Gong X G, Wei S H 2013 Adv. Mater. 25 1522 Google Scholar
[12]	Shin D, Saparov B, Mitzi D B 2017 Adv. Energy Mater. 7 1602366 Google Scholar
[13]	Chen S Y, Yang J H, Gong X G, Walsh A, Wei S H 2010 Phys. Rev. B 81 245204 Google Scholar
[14]	Rey G, Larramona G, Bourdais S, Choné C, Delatouche B, Jacob A, Dennler G, Siebentritt S 2018 Sol. Energy Mater. Sol. Cells 179 142 Google Scholar
[15]	Gershon T, Lee Y S, Antunez P, Mankad R, Singh S, Bishop D, Gunawan O, Hopstaken M, Haight R 2016 Adv. Energy Mater. 6 1502468 Google Scholar
[16]	Gong Y C, Qiu R C, Niu C Y, Fu J J, Jedlicka E, Giridharagopal R, Zhu Q, Zhou Y G, Yan W B, Yu S T, Jiang J J, Wu S X, Ginger D S, Huang W, Xin H 2021 Adv. Funct. Mater. 31 2101927 Google Scholar
[17]	Chagarov E, Sardashti K, Kummel A C, Lee Y S, Haight R, Gershon T S 2016 J. Chem. Phys. 144 104704 Google Scholar
[18]	Yuan Z K, Chen S Y, Xiang H, Gong X G, Walsh A, Park J S, Repins I, Wei S H 2015 Adv. Funct. Mater. 25 6733 Google Scholar
[19]	Zhang J, Liao J, Shao L X, Xue S W, Wang Z G 2018 Chin. Phys. Lett. 35 083101 Google Scholar
[20]	Su Z, Tan J M R, Li X, Zeng X, Batabyal S K, Wong L H 2015 Adv. Energy Mater. 5 1500682 Google Scholar
[21]	Bao W, Sachuronggui, Qiu F Y 2016 Chin. Phys. B 25 127102 Google Scholar
[22]	Yan C, Sun K, Huang J, Johnston S, Liu F, Veettil B P, Sun K, Pu A, Zhou F, Stride J A, Green M A, Hao X 2017 ACS Energy Lett. 2 930 Google Scholar
[23]	Luan H M, Yao B, Li Y F, Liu R J, Ding Z H, Zhang Z Z, Zhao H F, Zhang L G 2021 J. Alloy. Compd. 876 160160 Google Scholar
[24]	Su Z H, Liang G X, Fan P, Luo J T, Zheng Z H, Xie Z G, Wang W, Chen S, Hu J G, Wei Y D, Yan C, Huang J L, Hao X J, Liu F Y 2020 Adv. Mater. 32 2000121 Google Scholar
[25]	Wang C C, Chen S Y, Yang J H, Lang L, Xiang H J, Gong X G, Walsh A, Wei S H 2014 Chem. Mater. 26 3411 Google Scholar
[26]	Shin D, Saparov B, Zhu T, Huhn W P, Blum V, Mitzi D B 2016 Chem. Mater. 28 4771 Google Scholar
[27]	Ge J, Yu Y, Yan Y F 2016 ACS Energy Lett. 1 583 Google Scholar
[28]	Chen Z, Sun K W, Su Z H, Liu F Y, Tang D, Xiao H R, Shi L, Jiang L X, Hao X J, Lai Y Q 2018 ACS Appl. Energ. Mater. 1 3420 Google Scholar
[29]	Hong F, Lin W, Meng W W, Yan Y F 2016 Phys. Chem. Chem. Phys. 18 4828 Google Scholar
[30]	Xiao Z W, Meng W W, Li J V, Yan Y F 2017 ACS Energy Lett. 2 29 Google Scholar
[31]	Zhu T, Huhn W P, Wessler G C, Shin D, Saparov B, Mitzi D B, Blum V 2017 Chem. Mater. 29 7868 Google Scholar
[32]	Teymur B, Kim Y, Huang J, Sun K, Hao X, Mitzi D B 2022 Adv. Energy Mater. 12 2201602 Google Scholar
[33]	Du Y C, Wang S S, Tian Q W, Zhao Y C, Chang X H, Xiao H Q, Deng Y Q, Chen S Y, Wu S X, Liu S Z 2021 Adv. Funct. Mater. 31 2010325 Google Scholar
[34]	Kuo D H, Tsega M 2014 Jpn. J. Appl. Phys. 53 035801 Google Scholar
[35]	Sun Q Z, Shi C, Xie W H, Li Y F, Zhang C X, Wu J H, Zheng Q, Deng H, Cheng S Y 2024 Adv. Sci. 11 2306740 Google Scholar
[36]	Maeda T, Kawabata A, Wada T 2015 Phys. Status Solidi. Conf. 12 631 Google Scholar
[37]	Chen S, Gong X G, Walsh A, Wei S H 2009 Phys. Rev. B 79 165211 Google Scholar
[38]	Liao J H, Kanatzidis M G 1993 Chem. Mater. 5 1561 Google Scholar
[39]	Löken S, Tremel W 1998 Z. Anorg. Allg. Chem. 624 1588 Google Scholar
[40]	Li J, Guo H Y, Proserpio D M, Sironi A 1995 J. Solid State Chem. 117 247 Google Scholar
[41]	Chen X A, Huang X Y, Fu A H, Li J, Zhang L D, Guo H Y 2000 Chem. Mater. 12 2385 Google Scholar
[42]	An Y, Baiyin M, Liu X, Ji M, Jia C, Ning G 2004 Inorg. Chem. Commun. 7 114 Google Scholar
[43]	Mansuetto M F, Ibers J A 1995 IEEE J. Solid-State Circuit 117 30 Google Scholar
[44]	Pell M A, Ibers J A 2002 J. Am. Chem. Soc. 117 6284 Google Scholar
[45]	Huang F Q, Ibers J A 2001 Inorg. Chem. 40 2602 Google Scholar
[46]	Sun B H, He J Q, Zhang X, Bu K J, Zheng C, Huang F Q 2017 J. Alloy. Compd. 725 557 Google Scholar
[47]	Jain A, Ong S P, Hautier G, Chen W, Richards W D, Dacek S, Cholia S, Gunter D, Skinner D, Ceder G, Persson K A 2013 APL Mater. 1 011002 Google Scholar
[48]	Hafner J 2008 J. Comput. Chem. 29 2044 Google Scholar
[49]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[50]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[51]	Paier J, Marsman M, Hummer K, Kresse G, Gerber I C, Ángyán J G 2006 J. Chem. Phys. 124 154709 Google Scholar
[52]	Ong S P, Wang L, Kang B, Ceder G 2008 Chem. Mater. 20 1798 Google Scholar
[53]	Ong S P, Jain A, Hautier G, Kang B, Ceder G 2010 Electrochem. Commun. 12 427 Google Scholar
[54]	Wang A, Kingsbury R, McDermott M, Horton M, Jain A, Ong S P, Dwaraknath S, Persson K A 2021 Sci Rep 11 15496 Google Scholar
[55]	Togo A 2022 J. Phys. Soc. Jpn. 92 012001 Google Scholar
[56]	Togo A, Chaput L, Tadano T, Tanaka I 2023 J. Phys. : Condens. Matter 35 353001 Google Scholar
[57]	Wang V, Xu N, Liu J C, Tang G, Geng W T 2021 Comput. Phys. Commun. 267 108033 Google Scholar
[58]	Jin H, Zhang H, Li J, Wang T, Wan L, Guo H, Wei Y 2019 J. Phys. Chem. Lett. 10 5211 Google Scholar
[59]	Singh A K, Montoya J H, Gregoire J M, Persson K A 2019 Nat. Commun. 10 443 Google Scholar
[60]	Liu Y T, Li X B, Zheng H, Chen N K, Wang X P, Zhang X L, Sun H B, Zhang S 2021 Adv. Funct. Mater. 31 2009803 Google Scholar
[61]	Sun W, Dacek S T, Ong S P, Hautier G, Jain A, Richards W D, Gamst A C, Persson K A, Ceder G 2016 Sci. Adv. 2 e1600225 Google Scholar
[62]	Morales García Á, Valero R, Illas F 2017 J. Phys. Chem. C 121 18862 Google Scholar
[63]	Tran F, Blaha P 2009 Phys. Rev. Lett. 102 226401 Google Scholar
[64]	Zeng L, Yi Y, Hong C, Liu J, Feng N, Duan X, Kimerling L C, Alamariu B A 2006 Appl. Phys. Lett. 89 111111 Google Scholar
[65]	Gan Y, Miao N, Lan P, Zhou J Z, Elliott S R, Sun Z 2022 J. Am. Chem. Soc. 144 5878 Google Scholar
[66]	Shockley W, Queisser H J 1961 J. Appl. Phys. 32 510 Google Scholar
[67]	Yu L, Zunger A 2012 Phys. Rev. Lett. 108 068701 Google Scholar
[68]	Wang V, Tang G, Liu Y C, Wang R T, Mizuseki H, Kawazoe Y, Nara J, Geng W T 2022 J. Phys. Chem. Lett. 13 11581 Google Scholar
[69]	Zheng F, Tan L Z, Liu S, Rappe A M 2015 Nano Lett. 15 7794 Google Scholar
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