a.School of Chemistry, Beihang University, Beijing 100191, China
b.State Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an 710049, China
c.The College of Chemistry and Molecular Engineering, Zhengzhou University, Zhengzhou 450001, China
sunxb@buaa.edu.cn (X.B.S.)
sunym@buaa.edu.cn (Y.M.S.)
收稿:2022-07-25,
修回:2022-8-13,
录用:2022-8-24,
网络首发:2022-10-20,
纸质出版:2023-02-01
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Yang, Y. N.; Li, X. M.; Wang, S. J.; Duan, X. P.; Cai, Y. H.; Sun, X. B.; Wei, D. H.; Ma, W.; Sun, Y. M. An organic small molecule as a solid additive in non-fullerene organic solar cells with improved efficiency and operational stability. Chinese J. Polym. Sci. 2023, 41, 194–201
Yi-Nuo Yang, Xiao-Ming Li, Shi-Jie Wang, et al. An Organic Small Molecule as a Solid Additive in Non-Fullerene Organic Solar Cells with Improved Efficiency and Operational Stability[J]. Chinese Journal of Polymer Science, 2023, 41(2): 194-201.
Yang, Y. N.; Li, X. M.; Wang, S. J.; Duan, X. P.; Cai, Y. H.; Sun, X. B.; Wei, D. H.; Ma, W.; Sun, Y. M. An organic small molecule as a solid additive in non-fullerene organic solar cells with improved efficiency and operational stability. Chinese J. Polym. Sci. 2023, 41, 194–201 DOI: 10.1007/s10118-022-2860-8.
Yi-Nuo Yang, Xiao-Ming Li, Shi-Jie Wang, et al. An Organic Small Molecule as a Solid Additive in Non-Fullerene Organic Solar Cells with Improved Efficiency and Operational Stability[J]. Chinese Journal of Polymer Science, 2023, 41(2): 194-201. DOI: 10.1007/s10118-022-2860-8.
In this work
a novel solid additive BBT-Cl was introduced into organic solar cells (OSCs) based on PM6:Y6. By combining BBT-Cl with traditional solvent additive 1-chloronaphthalene (CN)
the OSCs processed by the dual additives exhibit an excellent power conversion efficiency (PCE) and stability
which indicating the potential of solid additive in achieving high-performance OSCs.
The use of additive is an effective approach to optimize the active layer morphology and improve the power conversion efficiency (PCE) of organic solar cells (OSCs). However
residual solvent additives always lead to undesirably compromise the stability of OSCs. In this work
an organic small molecule BBT-Cl was designed and used as a novel solid additive to partly replace solvent additive to fabricate high-performance OSCs. The synergistic effect of the dual additives on the optical property
morphology and photovoltaic characteristics of the PM6:Y6 based non-fullerene OSCs have been systematically characterized. The introduction of BBT-Cl could effectively enhance the crystallinity of the blend and promote charge extraction and transport. Consequently
the OSCs processed by the dual additives exhibit a high PCE of 17.73%
which is obviously higher than OSCs with CN additive (16.48%). Meanwhile
BBT-Cl based dual additives treatment has also been successfully introduced into another two non-fullerene OSCs to verify its general applicability. Furthermore
20% PCE aging is significantly prolonged from 720 min to 2880 min for the devices proceeded with the dual additives. This work highlights the great potential of solid additive in the fabrication of efficient OSCs with excellent stability.
Duan, X.; Song, W.; Qiao, J.;Li, X.; Cai, Y.; Wu, H.; Zhang, J.; Hao, X.; Tang, Z.; Ge, Z.; Huang, F.; Sun, Y . Ternary strategy enabling high-efficiency rigid and flexible organic solar cells with reduced non-radiative voltage loss . Energy Environ. Sci. , 2022 . 15 1563 - 1572 . DOI: 10.1039/D1EE03989J http://doi.org/10.1039/D1EE03989J .
Berny, S.; Blouin, N.; Distler, A.; Egelhaaf, H. J.; Krompiec, M.; Lohr, A.; Lozman, O. R.; Morse, G . E.; Nanson, L.; Pron, A.; Sauermann, T.; Seidler, N.; Tierney, S.; Tiwana, P.; Wagner, M.; Wilson, H. Solar trees: first large-scale demonstration of fully solution coated, semitransparent, flexible organic photovoltaic modules . Adv. Sci. , 2016 . 3 1500342 DOI: 10.1002/advs.201500342 http://doi.org/10.1002/advs.201500342 .
Png, R. Q.; Chia, P. J.; Tang, J. C.; Liu, B.; Sivaramakrishnan, S.; Zhou, M.; Khong, S-H.; Chan, H.; Burroughes, J.; Chua, L . L.; Friend, R.; Ho, P. High-performance polymer semiconducting heterostructure devices by nitrene-mediated photocrosslinking of alkyl side chains . Nat. Mater. , 2010 . 9 152 - 158 . DOI: 10.1038/nmat2594 http://doi.org/10.1038/nmat2594 .
Zhang, Y.; Ji, Y.; Zhang, Y.; Zhang, W.; Bai, H.; Du, M.; Wu, H.; Guo, Q.; Zhou, E . Recent progress of Y6-derived asymmetric fused ring electron acceptors . Adv. Funct. Mater. , 2022 . 32 2205115 DOI: 10.1002/adfm.202205115 http://doi.org/10.1002/adfm.202205115 .
Nie, Q.; Tang, A.; Guo, Q.; Zhou, E . Benzothiadiazole-based non-fullerene acceptors . Nano Energy , 2021 . 87 106174 DOI: 10.1016/j.nanoen.2021.106174 http://doi.org/10.1016/j.nanoen.2021.106174 .
Ye, L.; Weng, K.; Xu, J.; Du, X.; Chandrabose, S.; Chen, K.; Zhou, J.; Han, G.; Tan, S.; Xie, Y.; Yi, Y.; Li, N.; Liu, F.; Hodhkiss, J. M.; Brabec, C. J.; Sun, Y . Unraveling the influence of non-fullerene acceptor molecular packing on photovoltaic performance of organic solar cells . Nat. Commun. , 2020 . 11 1 - 9 . DOI: 10.1038/s41467-019-13993-7 http://doi.org/10.1038/s41467-019-13993-7 .
Xia, T.; Li, C.; Ryu, H S.; Guo, J.; Min, J.; Woo, H. Y.; Sun, Y . Efficient fused-ring extension of A-D-A-type non-fullerene acceptors by a symmetric replicating core unit strategy . Chem. Eur. J. , 2020 . 26 12411 - 12417 . DOI: 10.1002/chem.202000889 http://doi.org/10.1002/chem.202000889 .
Li, X.; Duan, X.; Liang, Z.; Yan, L.; Yang, Y.; Qiao, J.; Hao, X.; Zhang, C.; Zhang, J.; Li, Y.; Huang, F.; Sun, Y . Benzo [1,2- b :4,5- b ′] difuran based polymer donor for high-efficiency ( > 16%) and stable organic solar cells . Adv. Energy Mater. , 2022 . 12 2103684 DOI: 10.1002/aenm.202103684 http://doi.org/10.1002/aenm.202103684 .
Wei, Y.; Chen, Z.; Lu, G.; Yu, N.; Li, C.; Gao, J.; Gu, X.; Hao, X.; Lu, G.; Tang, Z.; Zhang, J.; Wei, Z.; Zhang, X.; Huang, H . Binary organic solar cells breaking 19% via manipulating vertical component distribution . Adv. Mater. , 2022 . 34 2204718 DOI: 10.1002/adma.202204718 http://doi.org/10.1002/adma.202204718 .
Ryu, K Y.; Lee, J.; Jun, T.; Lee, T.; Kim, B.; Ryu, D Y.; Kim, K . Immobilization of conjugated polymer domains for highly stable non-fullerene-based organic solar cells . ACS Appl. Mater. Interfaces , 2022 . 14 23474 - 23486 . DOI: 10.1021/acsami.2c03340 http://doi.org/10.1021/acsami.2c03340 .
Xue, J.; Zhao, H.; Lin, B.; Wang, Y.; Zhu, Q.; Lu, G.; Wu, B.; Bi, Z.; Zhou, X.; Zhao, C.; Lu, G.; Zhou, G.; Zhou, K.; Ma, W . Nonhalogenated dual-slot-die processing enables high-efficiency organic solar cells . Adv. Mater. , 2022 . 34 2202659 DOI: 10.1002/adma.202202659 http://doi.org/10.1002/adma.202202659 .
Lv, J.; Tang, H.; Huang, J.; Yan, C.; Yang, Q.; Hu, D.; Singh, R.; Lee, J.; Lu, S.; Li, G.; Kan, Z . Additive-induced miscibility regulation and hierarchical morphology enable 17.5% binary organic solar cells . Energy Environ. Sci. , 2021 . 14 3044 - 3052 . DOI: 10.1039/D0EE04012F http://doi.org/10.1039/D0EE04012F .
Zhu, L.; Zhang, M.; Xu, J.; Li, C.; Zhou, G.; Zhong, W.; Hao, T.; Song, J.; Xue, X.; Zhou, Z.; Zeng, R.; Zhu, H.; Chen, C. C.; Mackenzie, R C . I.; Zou, Y.; Nelson, J.; Zhang, Y.; Sun, Y. Single-junction organic solar cells with over 19% efficiency enabled by a refined double-fibril network morphology . Nat. Mater. , 2022 . 21 656 - 663 . DOI: 10.1038/s41563-022-01244-y http://doi.org/10.1038/s41563-022-01244-y .
Weng, K.; Ye, L.; Zhu, L.; Xu, J.; Zhou, J.; Feng, X.; Lu, G.; Tan, S.; Liu, F.; Sun, Y . Optimized active layer morphology toward efficient and polymer batch insensitive organic solar cells . Nat. Commun. , 2020 . 11 1 - 9 . DOI: 10.1038/s41467-019-13993-7 http://doi.org/10.1038/s41467-019-13993-7 .
Song, J.; Ye, L.; Li, C.; Xu, J.; Chandrabose, S.; Weng, K.; Cai, Y.; Xie, Y.; O'Reilly, P.; Chen, K.; Zhou, Y.; Hodgkiss, J M.; Liu, F.; Sun, Y . An optimized fibril network morphology enables high-efficiency and ambient-stable polymer solar cells . Adv. Sci. , 2020 . 7 2001986 DOI: 10.1002/advs.202001986 http://doi.org/10.1002/advs.202001986 .
Rodríguez-Martínez, X.; Pascual-San-José, E.; Fei, Z.; Heeney, M.; Guimerà, R.; Campoy-Quiles, M . Predicting the photocurrent-composition dependence in organic solar cells . Energy Environ. Sci. , 2021 . 14 986 - 994 . DOI: 10.1039/D0EE02958K http://doi.org/10.1039/D0EE02958K .
Li, C.; Zhou, J.; Song, J.; Xu, J.; Zhang, H.; Zhang, X.; Guo, J.; Zhu, L.; Wei, D.; Han, G.; Min, J.; Zhang, Y.; Xie, Y.; Yan, H.; Gao, F.; Liu, F.; Sun, Y . Non-fullerene acceptors with branched side chains and improved molecular packing to exceed 18% efficiency in organic solar cells . Nat. Energy , 2021 . 6 605 - 613 . DOI: 10.1038/s41560-021-00820-x http://doi.org/10.1038/s41560-021-00820-x .
Cai, Y.; Li, Y.; Wang, R.; Wu, H.; Chen, Z.; Zhang, J.; Ma, Z.; Hao, X.; Zhao, Y.; Zhang, C.; Huang, F.; Sun, Y . A well-mixed phase formed by two compatible non-fullerene acceptors enables ternary organic solar cells with efficiency over 18.6% . Adv. Mater. , 2021 . 33 2101733 DOI: 10.1002/adma.202101733 http://doi.org/10.1002/adma.202101733 .
Yu, G.; Gao, J.; Hummelen, J C.; Wudl, F.; Heeger, A. J . Polymer photovoltaic cells: enhanced efficiencies via a network of internal donor-acceptor heterojunctions . Science , 1995 . 270 1789 - 1791 . DOI: 10.1126/science.270.5243.1789 http://doi.org/10.1126/science.270.5243.1789 .
Zhou, H.; Zhang, Y.; Seifter, J.; Collins, S.; Luo, C.; Bazan, G.; Nguyen, T.; Heeger, A. J . High-efficiency polymer solar cells enhanced by solvent treatment . Adv. Mater. , 2013 . 25 1646 - 1652 . DOI: 10.1002/adma.201204306 http://doi.org/10.1002/adma.201204306 .
Mikhnenko, O. V.; Blom, P. W. M.; Nguyen, T. Q . Exciton diffusion in organic semiconductors . Energy Environ. Sci. , 2015 . 8 1867 - 1888 . DOI: 10.1039/C5EE00925A http://doi.org/10.1039/C5EE00925A .
Li, X.; Huang, G.; Chen, W.; Jiang, H.; Qiao, S.; Yang, R . Size effect of two-dimensional conjugated space in photovoltaic polymers’ side chain: balancing phase separation and charge transport . ACS Appl. Mater. Interfaces , 2020 . 12 16670 - 16678 . DOI: 10.1021/acsami.9b23499 http://doi.org/10.1021/acsami.9b23499 .
Kim, Y.; Choulis, S A.; Nelson, J . Device annealing effect in organic solar cells with blends of regioregular poly(3-hexylthiophene) and soluble fullerene . Appl. Phys. Lett. , 2005 . 86 063502 DOI: 10.1063/1.1861123 http://doi.org/10.1063/1.1861123 .
Li, G.; Shrotriya, V.; Huang, J.; Yao, Y.; Moriarty, T.; Emery, K.; Yang, Y. Materials for sustainable energy: a collection of peer-reviewed research and review articles from Nature Publishing Group. World Scientific, 2011 , pp. 80−84.
Xie, Y.; Cai, Y.; Zhu, L.; Xia, R.; Ye, L.; Feng, X.; Yip, H-L.; Liu, F.; Lu, G.; Tan, S.; Sun, Y . Fibril network strategy enables high-performance semitransparent organic solar cells . Adv. Funct. Mater. , 2020 . 30 2002181 DOI: 10.1002/adfm.202002181 http://doi.org/10.1002/adfm.202002181 .
Ma, R.; Yan, C.; Yu, J.; Liu, T.; Liu, H.; Li, Y.; Chen, J.; Luo, Z.; Tang, B.; Lu, X.; Li, G.; Yan, H. . High-efficiency ternary organic solar cells with a good figure-of-merit enabled by two low-cost donor polymers . ACS Energy Lett. , 2022 . 7 2547 - 2556 . DOI: 10.1021/acsenergylett.2c01364 http://doi.org/10.1021/acsenergylett.2c01364 .
Ma, W.; Yang, C.; Gong, X.; Heeger, A. J . Thermally stable, efficient polymer solar cells with nanoscale control of the interpenetrating network morphology . Adv. Funct. Mater. , 2005 . 15 1617 - 1622 . DOI: 10.1002/adfm.200500211 http://doi.org/10.1002/adfm.200500211 .
Yang, X.; Loos, J.; Veenstra, S. C.; Verhees, W. J.; Wienk, M. M.; Kroon, J. M.; Michels, M. A.; Janssen, R. A . Nanoscale morphology of high-performance polymer solar cells . Nano Lett. , 2005 . 5 579 - 583 . DOI: 10.1021/nl048120i http://doi.org/10.1021/nl048120i .
Al-Ibrahim, M.; Ambacher, O.; Sensfuss, S . Effects of solvent and annealing on the improved performance of solar cells based on poly(3-hexylthiophene): fullerene . Appl. Phys. Lett. , 2005 . 86 201120 DOI: 10.1063/1.1929875 http://doi.org/10.1063/1.1929875 .
Ye, L.; Cai, Y.; Li, C.; Zhu, L.; Xu, J.; Weng, K.; Zhang, K.; Huang, M.; Zeng, M.; Li, T.; Zhou, E.; Tan, S.; Hao, X.; Yi, Y.; Liu, F.; Wang, Z.; Zhan, X.; Sun, Y . Ferrocene as a highly volatile solid additive in non-fullerene organic solar cells with enhanced photovoltaic performance . Energy Environ. Sci. , 2020 . 13 5117 - 5125 . DOI: 10.1039/D0EE02426K http://doi.org/10.1039/D0EE02426K .
Xie, Y.; Ryu, H S.; Han, L.; Cai, Y.; Duan, X.; Wei, D.; Woo, H.; Sun, Y . High-efficiency organic solar cells enabled by an alcohol-washable solid additive . Sci. China Chem. , 2021 . 64 2161 - 2168 . .
Clarke, T.; Durrant, J . Charge photogeneration in organic solar cells . Chem. Rev. , 2010 . 110 6736 - 6767 . DOI: 10.1021/cr900271s http://doi.org/10.1021/cr900271s .
Song, J.; Zhu, L.; Li, C.; Xu, J.; Wu, H.; Zhang, X.; Zhang, Y.; Tang, Z.; Liu, F.; Sun, Y . High-efficiency organic solar cells with low voltage loss induced by solvent additive strategy . Matter , 2021 . 4 2542 - 2552 . DOI: 10.1016/j.matt.2021.06.010 http://doi.org/10.1016/j.matt.2021.06.010 .
Bao, S.; Yang, H.; Fan, H.; Zhang, J.; Wei, Z.; Cui, C.; Li, Y . Volatilizable solid additive-assisted treatment enables organic solar cells with efficiency over 18.8% and fill factor exceeding 80% . Adv. Mater. , 2021 . 33 2105301 DOI: 10.1002/adma.202105301 http://doi.org/10.1002/adma.202105301 .
Krishnan Jagadamma, L.; McCarron, L. J.; Wiles, A. A.; Savikhin, V.; Sajjsd, M T.; Yazdani, M.; Rotello, V. M.; Toney, M. F.; Cooke, G.; Samuel, D. W . Triptycene as a supramolecular additive in PTB7:PCBM blends and its influence on photovoltaic properties . ACS Appl. Mater. Interfaces , 2018 . 10 24665 - 24678 . DOI: 10.1021/acsami.8b03114 http://doi.org/10.1021/acsami.8b03114 .
Hoven, C. V.; Dang, X. D.; Coffin, R. C; Peet, J.; Nguyen, T.; Bazan, G. C . Improved performance of polymer bulk heterojunction solar cells through the reduction of phase separation via solvent additives . Adv. Mater. , 2010 . 22 E63 - E66 . DOI: 10.1002/adma.200903677 http://doi.org/10.1002/adma.200903677 .
Nguyen, T. L.; Choi, H.; Ko, S. J.; Uddin, M. A.; Walker, B.; Sun, Y.; Jeong, J. E.; Yun, M. H.; Shin, T. J.; Hwang, S.; Kim, J. Y.; Woo, H. Y . Semi-crystalline photovoltaic polymers with efficiency exceeding 9% in a ~300 nm thick conventional single-cell device . Energy Environ. Sci. , 2014 . 7 3040 - 3051 . DOI: 10.1039/C4EE01529K http://doi.org/10.1039/C4EE01529K .
Uddin, M. A.; Lee, T . H.; Xu, S.; Park, S.; Kim, T.; Song, S.; Nguyen, T.; Ko, S.; Hwang, S.; Kim, J.; Woo, H. Interplay of intramolecular noncovalent coulomb interactions for semicrystalline photovoltaic polymers . Chem. Mater. , 2015 . 27 5997 - 6007 . DOI: 10.1021/acs.chemmater.5b02251 http://doi.org/10.1021/acs.chemmater.5b02251 .
Li, H.; He, D.; Mao, P.; Wei, Y.; Ding, L.; Wang, J . Additive-free organic solar cells with power conversion efficiency over 10% . Adv. Energy Mater. , 2017 . 7 1602663 DOI: 10.1002/aenm.201602663 http://doi.org/10.1002/aenm.201602663 .
Chen, S.; Ye, J.; Yang, Q.; Oh, J.; Hu, D.; Yang, K.; Odunmbaku, G.; Li, F.; Yu, Q.; Kan, Z.; Xiao, Z.; Yang, C.; Lu, S.; Sun, K . Molecular ordering and phase segregation induced by a volatile solid additive for highly efficient all-small-molecule organic solar cells . J. Mater. Chem. A , 2021 . 9 2857 - 2863 . DOI: 10.1039/D0TA10649F http://doi.org/10.1039/D0TA10649F .
Liu, X.; Ma, R.; Wang, Y; Du, S.; Tong, J.; Shi, X.; Li, J.; Bao, X.; Xia, Y.; Liu, T.; Yan, H . Significantly boosting efficiency of polymer solar cells by employing a nontoxic halogen-free additive . ACS Appl. Mater. Interfaces , 2021 . 13 11117 - 11124 . DOI: 10.1021/acsami.0c22014 http://doi.org/10.1021/acsami.0c22014 .
Hung, K.; Tsai, C; Chang, S.; Lai, Y.; Jeng, U.; Cao, F.; Hsu, C.; Su, C.; Cheng, Y . Bispentafluorophenyl-containing additive: enhancing efficiency and morphological stability of polymer solar cells via hand-grabbing-like supramolecular pentafluorophenyl–fullerene interactions . ACS Appl. Mater. Interfaces , 2017 . 9 43861 - 43870 . DOI: 10.1021/acsami.7b13426 http://doi.org/10.1021/acsami.7b13426 .
Zhang, L.; Yi, N.; Zhou, W; Yu, Z.; Liu, F.; Chen, Y . Miscibility tuning for optimizing phase separation and vertical distribution toward highly efficient organic solar cells . Adv. Sci. , 2019 . 6 1900565 DOI: 10.1002/advs.201900565 http://doi.org/10.1002/advs.201900565 .
Huang, L.; Wang, G.; Zhou, W.; Fu, B.; Cheng, X.; Zhang, L.; Yuan, Z.; Xiong, S.; Zhang, L.; Xie, Y.; Zhang, A.; Zhang, Y.; Ma, W.; Li, W.; Zhou, Y.; Reichmanis, E.; Chen, Y . Vertical stratification engineering for organic bulk-heterojunction devices . ACS Nano , 2018 . 12 4440 - 4452 . DOI: 10.1021/acsnano.8b00439 http://doi.org/10.1021/acsnano.8b00439 .
Rubel, O.; Baranovskii, S . D.; Stolz, W; Gebhard, F. Exact solution for hopping dissociation of geminate electron-hole pairs in a disordered chain . Phys. Rev. Lett. , 2008 . 100 196602 DOI: 10.1103/PhysRevLett.100.196602 http://doi.org/10.1103/PhysRevLett.100.196602 .
Kyaw, A.; Wang, D.; Gupta, V.; Leong, W.; Ke, L.; Bazan, G.; Heeger, A. J . Intensity dependence of current-voltage characteristics and recombination in high-efficiency solution-processed small-molecule solar cells . ACS Nano , 2013 . 7 4569 - 4577 . DOI: 10.1021/nn401267s http://doi.org/10.1021/nn401267s .
Cowan, S. R.; Roy, A.; Heeger, A. J. . Recombination in polymer-fullerene bulk heterojunction solar cells . Phys. Rev. B , 2010 . 82 245207 DOI: 10.1103/PhysRevB.82.245207 http://doi.org/10.1103/PhysRevB.82.245207 .
Mihailetchi, V.; Xie, H.; Boer, D.; Popescu, L.; Hummelen, J.; Blom, P . Origin of the enhanced performance in poly(3-hexylthiophene):[6,6]-phenyl C61-butyric acid methyl ester solar cells upon slow drying of the active layer . Appl. Phys. Lett. , 2006 . 89 012107 DOI: 10.1063/1.2212058 http://doi.org/10.1063/1.2212058 .
Schopp, N.; Brus, V.; Lee, J.; Dixon, A.; Kark, I . A.; Liu, T.; Peng, Z.; Graham, K.; Ade, H.; Bazan, G.; Nguyen, T. Effect of palladium-tetrakis (triphenylphosphine) catalyst traces on charge recombination and extraction in non-fullerene-based organic solar cells . Adv. Funct. Mater. , 2021 . 31 2009363 DOI: 10.1002/adfm.202009363 http://doi.org/10.1002/adfm.202009363 .
Lu, H.; Liu, W.; Jin, H.; Huang, H.; Tang, Z.; Bo, Z . High-efficiency organic solar cells with reduced nonradiative voltage loss enabled by a highly emissive narrow bandgap fused ring acceptor . Adv. Funct. Mater. , 2022 . 32 2107756 DOI: 10.1002/adfm.202107756 http://doi.org/10.1002/adfm.202107756 .
Yang, Y.; Chen, W.; Dou, L.; Chang, W.; Duan, H.; Bob, B.; Li, G.; Yang, Y . High-performance multiple-donor bulk heterojunction solar cells . Nat. Photon. , 2015 . 9 190 - 198 . DOI: 10.1038/nphoton.2015.9 http://doi.org/10.1038/nphoton.2015.9 .
Becke, A D. Density-functional thermochemistry. I . The effect of the exchange-only gradient correction . J. Chem. Phys. , 1993 . 98 5648 DOI: 10.1063/1.464913 http://doi.org/10.1063/1.464913 .
Lee, C.; Yang, W.; Parr, R G . Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density . Phys. Rev. B , 1988 . 37 785 DOI: 10.1103/PhysRevB.37.785 http://doi.org/10.1103/PhysRevB.37.785 .
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