新型四元硫族化合物光伏特性的高通量筛选和第一性原理研究

康家兴; 严全河; 曹浩宇; 孟威威; 徐飞; 洪峰

doi:10.7498/aps.73.20240795

摘要

本工作提出了一种对Cu₂ZnSnS₄中Zn元素异价取代策略, 探讨了新型四元硫族化合物A₂M₂M'Q₄ (A = Na, K, Rb, Cs, In, Tl; M = Cu, Ag, Au; M' = Ti, Zr, Hf, Ge, Sn; Q = S, Se, Te)作为新型太阳能电池吸收层材料的应用潜力. 利用第一性原理高通量计算, 评估了1350种A₂M₂M'Q₄化合物热力学稳定性、带隙、光谱极限最大效率和声子色散谱等特性. 结果表明, 有10种热力学和动力学稳定的候选材料, 它们表现出合适的带隙, 并展现出高的光吸收性能, 光谱极限最大效率的理论值均超过30%. 它们的电子结构和光学性质类似于Cu₂ZnSnS₄, 有望应用于高效单结薄膜太阳能电池. 本文数据集可在https://www.doi.org/10.57760/sciencedb.j00213.00006 中访问获取.

关键词:

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:

作者及机构信息

1.
上海大学理学院, 上海市高温超导重点实验室, 上海　200444

2.
华南师范大学, 华南先进光电子研究院, 广州　510006

3.
复旦大学物理系, 应用表面物理国家重点实验室, 上海　200433

通信作者: 徐飞, feixu@shu.edu.cn ; 洪峰, fenghong@shu.edu.cn

基金项目: 国家自然科学基金(批准号: 62350054, 12175131, 12374379)资助的课题.

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).

文章全文 : translate this paragraph

补充材料

17-20240795Suppl.pdf

参考文献

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施引文献

图 1 5种四元硫族化合物A₂M₂M'Q₄原型的晶体结构

Fig. 1. Five prototypes of A₂M₂M'Q₄.

下载: 全尺寸图片幻灯片

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

Fig. 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

Fig. 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.

下载: 全尺寸图片幻灯片

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

Fig. 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

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

下载: 全尺寸图片幻灯片

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
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[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
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[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
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[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
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[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
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[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
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[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
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[50]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
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