Photovoltaic properties of hole transport materials for organic solar cell (OSC) applications: physiochemical insight and in silico designing
Muhammad Haroon A , Saba Jamil B , Muhammad Bilal Zeshan C * , Nargis Sultana C * , Muhammad Ilyas Tariq C and Muhammad Ramzan Saeed Ashraf Janjua
A *
+ Author Affiliations
- Author Affiliations
A Department of Chemistry, King Fahd University of Petroleum and Minerals, Dhahran 31261, Kingdom of Saudi Arabia.
B Super Light Materials and Nanotechnology Laboratory, Department of Chemistry, University of Agriculture, Faisalabad 38000, Pakistan.
C Institute of Chemistry, University of Sargodha, Sargodha 40100, Pakistan.
* Correspondence to: bilalzeeshan09@gmail.com, nargis.sultana@uos.edu.pk, Dr_Janjua2010@yahoo.com, Janjua@kfupm.edu.sa
Handling Editor: Amir Karton
Australian Journal of Chemistry 75(6) 399-411 https://doi.org/10.1071/CH22029
Submitted: 10 February 2022 Accepted: 26 May 2022 Published: 26 July 2022
© 2022 The Author(s) (or their employer(s)). Published by CSIRO Publishing.
Abstract
Hole transport materials (HTMs) play a dominant role in enhancing the photovoltaic and optoelectronic properties of solar cells. These materials efficiently transport the hole, which significantly boosts the power conversion efficiencies of solar cells. In order to obtain better photovoltaic materials with efficient optoelectronic characteristics, we theoretically designed five new hole transport materials (Y3D1–Y3D5) after end-capped donor modifications of the recently synthesized highly efficient hole transport material Y3N (R). The relationships among photovoltaic, photophysical, optoelectronic and structural properties of these newly designed molecular models were studied at 6-31G(d,p) basis set and MPW1PW91 functional levels. Time‐Dependent Density Functional Theory (TDDFT) and density functional theory (DFT) proved to be excellent approaches for the studied systems. Geometrical parameters, molecular orbitals (MOs), open-circuit voltage (Voc), energy of binding and density of states were calculated. Low reorganization energy (RE) was noted; compared with the parent molecule (Reference/R), the designed molecular models possess high mobility. Molecular electrostatic potential (MEP) also supports our conclusion. Last but not least, the Y3D3:PC61BM complex was also studied to comprehend the role of charge distribution. These analyses showed that our modelled molecules are more efficient than the Y3N molecule. Thus, recommendations are made for experimentalists to develop extremely efficient solar cells in the near future.
Keywords: DFT, donor–acceptor, end-capped donors, hole transport materials, photovoltaics, power conversion efficiency, solar cells, TDDFT.
References
[1] Z Yu, L Sun, Inorganic hole‐transporting materials for perovskite solar cells. Small Methods 2018, 2, 1700280.| Inorganic hole‐transporting materials for perovskite solar cells.Crossref | GoogleScholarGoogle Scholar |
[2] NJ Jeon, JH Noh, WS Yang, YC Kim, S Ryu, J Seo, SI Seok, Compositional engineering of perovskite materials for high-performance solar cells. Nature 2015, 517, 476.
| Compositional engineering of perovskite materials for high-performance solar cells.Crossref | GoogleScholarGoogle Scholar |
[3] NJ Jeon, H Na, EH Jung, T-Y Yang, YG Lee, G Kim, H-W Shin, SI Seok, J Lee, J Seo, A fluorene-terminated hole-transporting material for highly efficient and stable perovskite solar cells. Nat Energy 2018, 3, 682.
| A fluorene-terminated hole-transporting material for highly efficient and stable perovskite solar cells.Crossref | GoogleScholarGoogle Scholar |
[4] W Zhang, YC Wang, X Li, C Song, L Wan, K Usman, J Fang, Recent advance in solution‐processed organic interlayers for high‐performance planar perovskite solar cells. Adv Sci 2018, 5, 1800159.
| Recent advance in solution‐processed organic interlayers for high‐performance planar perovskite solar cells.Crossref | GoogleScholarGoogle Scholar |
[5] J Urieta-Mora, I García-Benito, A Molina-Ontoria, N Martín, Hole transporting materials for perovskite solar cells: a chemical approach. Chem Soc Rev 2018, 47, 8541.
| Hole transporting materials for perovskite solar cells: a chemical approach.Crossref | GoogleScholarGoogle Scholar |
[6] B Xu, D Bi, Y Hua, P Liu, M Cheng, M Grätzel, L Kloo, A Hagfeldt, L Sun, A low-cost spiro [fluorene-9,9′-xanthene]-based hole transport material for highly efficient solid-state dye-sensitized solar cells and perovskite solar cells. Energy Environ Sci 2016, 9, 873.
| A low-cost spiro [fluorene-9,9′-xanthene]-based hole transport material for highly efficient solid-state dye-sensitized solar cells and perovskite solar cells.Crossref | GoogleScholarGoogle Scholar |
[7] Y Hua, S Chen, D Zhang, P Xu, A Sun, Y Ou, T Wu, H Sun, B Cui, X Zhu, Bis [di (4-methoxyphenyl) amino] carbazole-capped indacenodithiophenes as hole transport materials for highly efficient perovskite solar cells: the pronounced positioning effect of a donor group on the cell performance. J Mater Chem A 2019, 7, 10200.
| Bis [di (4-methoxyphenyl) amino] carbazole-capped indacenodithiophenes as hole transport materials for highly efficient perovskite solar cells: the pronounced positioning effect of a donor group on the cell performance.Crossref | GoogleScholarGoogle Scholar |
[8] JA Christians, RC Fung, PV Kamat, An inorganic hole conductor for organo-lead halide perovskite solar cells. Improved hole conductivity with copper iodide. J Am Chem Soc 2014, 136, 758.
| An inorganic hole conductor for organo-lead halide perovskite solar cells. Improved hole conductivity with copper iodide.Crossref | GoogleScholarGoogle Scholar |
[9] X Xu, Z Liu, Z Zuo, M Zhang, Z Zhao, Y Shen, H Zhou, Q Chen, Y Yang, M Wang, Hole selective NiO contact for efficient perovskite solar cells with carbon electrode. Nano Lett 2015, 15, 2402.
| Hole selective NiO contact for efficient perovskite solar cells with carbon electrode.Crossref | GoogleScholarGoogle Scholar |
[10] TS Van Der Poll, JA Love, TQ Nguyen, GC Bazan, Non‐basic high‐performance molecules for solution‐processed organic solar cells. Adv Mater 2012, 24, 3646.
| Non‐basic high‐performance molecules for solution‐processed organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[11] AC Stuart, JR Tumbleston, H Zhou, W Li, S Liu, H Ade, W You, Fluorine substituents reduce charge recombination and drive structure and morphology development in polymer solar cells. J Am Chem Soc 2013, 135, 1806.
| Fluorine substituents reduce charge recombination and drive structure and morphology development in polymer solar cells.Crossref | GoogleScholarGoogle Scholar |
[12] A Mishra, P Bäuerle, Small molecule organic semiconductors on the move: promises for future solar energy technology. Angew Chem Int Ed 2012, 51, 2020.
| Small molecule organic semiconductors on the move: promises for future solar energy technology.Crossref | GoogleScholarGoogle Scholar |
[13] P Xu, P Liu, Y Li, B Xu, L Kloo, L Sun, Y Hua, D–A–D-typed hole transport materials for efficient perovskite solar cells: tuning photovoltaic properties via the acceptor group. ACS Appl Mater Interfaces 2018, 10, 19697.
| D–A–D-typed hole transport materials for efficient perovskite solar cells: tuning photovoltaic properties via the acceptor group.Crossref | GoogleScholarGoogle Scholar |
[14] YJ Kim, JS Lee, J Hong, Y Kim, SB Lee, SK Kwon, YH Kim, CE Park, Two dibenzo [Def, Mno] chrysene‐based polymeric semiconductors: Surprisingly opposite device performances in field‐effect transistors and solar cells. J Polym Sci, A: Polym Chem 2016, 54, 2559.
| Two dibenzo [Def, Mno] chrysene‐based polymeric semiconductors: Surprisingly opposite device performances in field‐effect transistors and solar cells.Crossref | GoogleScholarGoogle Scholar |
[15] K Rakstys, S Paek, P Gao, P Gratia, T Marszalek, G Grancini, KT Cho, K Genevicius, V Jankauskas, W Pisula, Molecular engineering of face-on oriented dopant-free hole transporting material for perovskite solar cells with 19% PCE. J Mater Chem A 2017, 5, 7811.
| Molecular engineering of face-on oriented dopant-free hole transporting material for perovskite solar cells with 19% PCE.Crossref | GoogleScholarGoogle Scholar |
[16] JD Wood, JL Jellison, AD Finke, L Wang, KN Plunkett, Electron acceptors based on functionalizable cyclopenta[hi]aceanthrylenes and dicyclopenta[de,mn]tetracenes. J Am Chem Soc 2012, 134, 15783.
| Electron acceptors based on functionalizable cyclopenta[hi]aceanthrylenes and dicyclopenta[de,mn]tetracenes.Crossref | GoogleScholarGoogle Scholar |
[17] X Zhu, SR Bheemireddy, SV Sambasivarao, PW Rose, R Torres Guzman, AG Waltner, KH DuBay, KN Plunkett, Construction of donor–acceptor polymers via cyclopentannulation of poly(arylene ethynylene)s. Macromolecules 2016, 49, 127.
| Construction of donor–acceptor polymers via cyclopentannulation of poly(arylene ethynylene)s.Crossref | GoogleScholarGoogle Scholar |
[18] D Zhang, P Xu, T Wu, Y Ou, X Yang, A Sun, B Cui, H Sun, Y Hua, Cyclopenta[hi]aceanthrylene-based dopant-free hole-transport material for organic–inorganic hybrid and all-inorganic perovskite solar cells. J Mater Chem A 2019, 7, 5221.
| Cyclopenta[hi]aceanthrylene-based dopant-free hole-transport material for organic–inorganic hybrid and all-inorganic perovskite solar cells.Crossref | GoogleScholarGoogle Scholar |
[19] Frisch MJ, Trucks GW, Schlegel HB, Scuseria G, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson G, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo JD (2009) 0109, Revision D. 01. (Wallingford, CT: Gaussian. Inc.).
[20] Dennington RD, Keith TA, Millam JM (2008) GaussView 5.0. 8. (Gaussian Inc.)
[21] B Civalleri, CM Zicovich-Wilson, L Valenzano, P Ugliengo, B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals. CrystEngComm 2008, 10, 405.
| B3LYP augmented with an empirical dispersion term (B3LYP-D*) as applied to molecular crystals.Crossref | GoogleScholarGoogle Scholar |
[22] C Adamo, V Barone, Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: the mPW and mPW1PW models. J Chem Phys 1998, 108, 664.
| Exchange functionals with improved long-range behavior and adiabatic connection methods without adjustable parameters: the mPW and mPW1PW models.Crossref | GoogleScholarGoogle Scholar |
[23] J-D Chai, M Head-Gordon, Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections. Phys Chem Chem Phys 2008, 10, 6615.
| Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections.Crossref | GoogleScholarGoogle Scholar |
[24] T Yanai, DP Tew, NC Handy, A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP). Chem Phys Lett, 2004, 393, 51.
| A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP).Crossref | GoogleScholarGoogle Scholar |
[25] MU Khan, MY Mehboob, R Hussain, Z Afzal, M Khalid, M Adnan, Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells. Int J Quantum Chem 2020, 120, e26377.
| Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[26] MY Mehboob, R Hussain, MU Khan, M Adnan, A Umar, MU Alvi, M Ahmed, M Khalid, J Iqbal, MN Akhtar, Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells. Comp Theor Chem 2020, 1186, 112908.
| Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells.Crossref | GoogleScholarGoogle Scholar |
[27] R Hussain, F Hassan, MU Khan, MY Mehboob, R Fatima, M Khalid, K Mahmood, CJ Tariq, MN Akhtar, Molecular engineering of A–D–C–D–A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells. Opt Quantum Electron 2020, 52, 1.
| Molecular engineering of A–D–C–D–A configured small molecular acceptors (SMAs) with promising photovoltaic properties for high-efficiency fullerene-free organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[28] MU Khan, MY Mehboob, R Hussain, R Fatima, MS Tahir, M Khalid, AAC Braga, Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells. J Phys Org Chem 2021, 34, e4119.
| Molecular designing of high‐performance 3D star‐shaped electron acceptors containing a truxene core for nonfullerene organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[29] MU Khan, M Khalid, MN Arshad, MN Khan, M Usman, A Ali, B Saifullah, Designing star-shaped subphthalocyanine-based acceptor materials with promising photovoltaic parameters for non-fullerene solar cells. ACS Omega 2020, 5, 23039.
| Designing star-shaped subphthalocyanine-based acceptor materials with promising photovoltaic parameters for non-fullerene solar cells.Crossref | GoogleScholarGoogle Scholar |
[30] MU Khan, J Iqbal, M Khalid, R Hussain, AAC Braga, M Hussain, S Muhammad, Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells. RSC Adv 2019, 9, 26402.
| Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[31] R Hussain, MU Khan, MY Mehboob, M Khalid, J Iqbal, K Ayub, M Adnan, M Ahmed, K Atiq, K Mahmood, Enhancement in photovoltaic properties of N,N‐diethylaniline based donor materials by bridging core modifications for efficient solar cells. ChemistrySelect 2020, 5, 5022.
| Enhancement in photovoltaic properties of N,N‐diethylaniline based donor materials by bridging core modifications for efficient solar cells.Crossref | GoogleScholarGoogle Scholar |
[32] Z Afzal, R Hussain, MU Khan, M Khalid, J Iqbal, MU Alvi, M Adnan, M Ahmed, MY Mehboob, M Hussain, Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells. J Mol Model 2020, 26, 137.
| Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[33] S Tang, J Zhang, Design of donors with broad absorption regions and suitable frontier molecular orbitals to match typical acceptors via substitution on oligo (thienylenevinylene) toward solar cells. J Comput Chem 2012, 33, 1353.
| Design of donors with broad absorption regions and suitable frontier molecular orbitals to match typical acceptors via substitution on oligo (thienylenevinylene) toward solar cells.Crossref | GoogleScholarGoogle Scholar |
[34] (a) M Mutailipu, KR Poeppelmeier, S Pan, Borates: a rich source for optical materials. Chem Rev 2021, 121, 1130.
| Borates: a rich source for optical materials.Crossref | GoogleScholarGoogle Scholar |
(b) M Mutailipu, M Zhang, B Zhang, L Wang, Z Yang, X Zhou, S Pan, SrB5O7F3 functionalized with [B5O9F3]6− chromophores: accelerating the rational design of deep-ultraviolet nonlinear optical materials. Angew Chem Int Ed 2018, 57, 6095.
| SrB5O7F3 functionalized with [B5O9F3]6− chromophores: accelerating the rational design of deep-ultraviolet nonlinear optical materials.Crossref | GoogleScholarGoogle Scholar |
(c) G Shi, Y Wang, F Zhang, B Zhang, Z Yang, X Hou, S Pan, KR Poeppelmeier., Finding the next deep-ultraviolet nonlinear optical material: NH4B4O6F. J Am Chem Soc 2017, 139, 10645.
| Finding the next deep-ultraviolet nonlinear optical material: NH4B4O6F.Crossref | GoogleScholarGoogle Scholar |
[35] MRSA Janjua, MU Khan, B Bashir, MA Iqbal, Y Song, SAR Naqvi, ZA Khan, Effect of π-conjugation spacer (–CC–) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study. Comp Theor Chem 2012, 994, 34.
| Effect of π-conjugation spacer (–CC–) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study.Crossref | GoogleScholarGoogle Scholar |
[36] MRSA Janjua, M Amin, M Ali, B Bashir, MU Khan, MA Iqbal, W Guan, L Yan, ZM Su, A DFT study on the two‐dimensional second‐order nonlinear optical (NLO) response of terpyridine‐substituted hexamolybdates: physical insight on 2D inorganic–organic hybrid functional materials. Eur J Inorg Chem 2012, 4, 705.2012
| A DFT study on the two‐dimensional second‐order nonlinear optical (NLO) response of terpyridine‐substituted hexamolybdates: physical insight on 2D inorganic–organic hybrid functional materials.Crossref | GoogleScholarGoogle Scholar |
[37] MU Khan, M Ibrahim, M Khalid, MS Qureshi, T Gulzar, KM Zia, AA Al-Saadi, MRSA Janjua, First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications. Chem Phys Lett 2019, 715, 222.
| First theoretical probe for efficient enhancement of nonlinear optical properties of quinacridone based compounds through various modifications.Crossref | GoogleScholarGoogle Scholar |
[38] MU Khan, M Ibrahim, M Khalid, AAC Braga, S Ahmed, A Sultan, Prediction of second-order nonlinear optical properties of D–π–A compounds containing novel fluorene derivatives: a promising route to giant hyperpolarizabilities. J Cluster Sci 2019, 30, 415.
| Prediction of second-order nonlinear optical properties of D–π–A compounds containing novel fluorene derivatives: a promising route to giant hyperpolarizabilities.Crossref | GoogleScholarGoogle Scholar |
[39] MU Khan, M Ibrahim, M Khalid, S Jamil, AA Al-Saadi, MRSA Janjua, Quantum chemical designing of indolo [3,2,1-jk] carbazole-based dyes for highly efficient nonlinear optical properties. Chem Phys Lett 2019, 719, 59.
| Quantum chemical designing of indolo [3,2,1-jk] carbazole-based dyes for highly efficient nonlinear optical properties.Crossref | GoogleScholarGoogle Scholar |
[40] MRSA Janjua, MU Khan, M Khalid, N Ullah, R Kalgaonkar, K Alnoaimi, N Baqader, S Jamil, Theoretical and conceptual framework to design efficient dye-sensitized solar cells (DSSCs): molecular engineering by DFT method. J Cluster Sci 2020, 32, 243.
[41] M Khalid, MU Khan, S Ahmed, et al. Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells. Sci Rep 2021, 11, 21540.
| Exploration of promising optical and electronic properties of (non-polymer) small donor molecules for organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[42] M Khalid, Momina, M Imran, et al. Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells. Sci Rep 2021, 11, 20320.
| Molecular engineering of indenoindene-3-ethylrodanine acceptors with A2-A1-D-A1-A2 architecture for promising fullerene-free organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[43] M Khalid, MU Khan, Et -Razia, et al. Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds. Sci Rep 2021, 11, 19931.
| Exploration of efficient electron acceptors for organic solar cells: rational design of indacenodithiophene based non-fullerene compounds.Crossref | GoogleScholarGoogle Scholar |
[44] M Khalid, HM Lodhi, MU Khan, et al. Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach. RSC Adv 2021, 11, 14237.
| Structural parameter-modulated nonlinear optical amplitude of acceptor–π–D–π–donor-configured pyrene derivatives: a DFT approach.Crossref | GoogleScholarGoogle Scholar |
[45] R Hussain, MY Mehboob, MU Khan, M Khalid, Z Irshad, R Fatima, A Anwar, S Nawab, M Adnan, Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells. J Mater Sci 2021, 56, 5113.
| Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[46] MC Scharber, D Mühlbacher, M Koppe, P Denk, C Waldauf, AJ Heeger, CJ Brabec, Design rules for donors in bulk‐heterojunction solar cells—towards 10% energy‐conversion efficiency. Adv Mater 2006, 18, 789.
| Design rules for donors in bulk‐heterojunction solar cells—towards 10% energy‐conversion efficiency.Crossref | GoogleScholarGoogle Scholar |
[47] ME Köse, Evaluation of acceptor strength in thiophene coupled donor–acceptor chromophores for optimal design of organic photovoltaic materials. J Phys Chem A 2012, 116, 12503.
| Evaluation of acceptor strength in thiophene coupled donor–acceptor chromophores for optimal design of organic photovoltaic materials.Crossref | GoogleScholarGoogle Scholar |
[48] A Dkhissi, Excitons in organic semiconductors. Synth Met 2011, 161, 1441.
| Excitons in organic semiconductors.Crossref | GoogleScholarGoogle Scholar |
[49] V Arkhipov, P Heremans, H Bässler, Why is exciton dissociation so efficient at the interface between a conjugated polymer and an electron acceptor? Appl Phys Lett 2003, 82, 4605.
[50] C Marchiori, M Koehler, Dipole assisted exciton dissociation at conjugated polymer/fullerene photovoltaic interfaces: a molecular study using density functional theory calculations. Synth Met 2010, 160, 643.
| Dipole assisted exciton dissociation at conjugated polymer/fullerene photovoltaic interfaces: a molecular study using density functional theory calculations.Crossref | GoogleScholarGoogle Scholar |
[51] M Koehler, MC Santos, MGE da Luz, Positional disorder enhancement of exciton dissociation at donor∕ acceptor interface. J Appl Phys 2006, 99, 053702.
| Positional disorder enhancement of exciton dissociation at donor∕ acceptor interface.Crossref | GoogleScholarGoogle Scholar |
[52] G Kupgan, X-K Chen, J-L Brédas, Molecular packing in the active layers of organic solar cells based on non-fullerene acceptors: impact of isomerization on charge transport, exciton dissociation, and nonradiative recombination. ACS Appl Energy Mater 2021, 4, 4002.
| Molecular packing in the active layers of organic solar cells based on non-fullerene acceptors: impact of isomerization on charge transport, exciton dissociation, and nonradiative recombination.Crossref | GoogleScholarGoogle Scholar |
[53] R-R Bai, C-R Zhang, Z-J Liu, X-J Lu, Y-Z Wu, Y-H Chen, H-S Chen, A comparative study of PffBT4T-2OD/EH-IDTBR and PffBT4T-2OD/PC71BM organic photovoltaic heterojunctions. J Photochem Photobiol A Chem 2021, 412, 113225.
| A comparative study of PffBT4T-2OD/EH-IDTBR and PffBT4T-2OD/PC71BM organic photovoltaic heterojunctions.Crossref | GoogleScholarGoogle Scholar |
[54] R-R Bai, C-R Zhang, Y-Z Wu, M-L Zhang, Y-H Chen, Z-J Liu, H-S Chen, Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: a comparative study of BTPT-4F and BTPTT-4F. New J Chem 2020, 44, 5224.
| Fusion of thienyl into the backbone of electron acceptor in organic photovoltaic heterojunctions: a comparative study of BTPT-4F and BTPTT-4F.Crossref | GoogleScholarGoogle Scholar |
[55] T Wang, J-L Brédas, Organic photovoltaics: understanding the preaggregation of polymer donors in solution and its morphological impact. J Am Chem Soc 2021, 143, 1822.
| Organic photovoltaics: understanding the preaggregation of polymer donors in solution and its morphological impact.Crossref | GoogleScholarGoogle Scholar |
[56] D Qian, Z Zheng, H Yao, W Tress, TR Hopper, S Chen, S Li, J Liu, S Chen, J Zhang, X-K Liu, B Gao, L Ouyang, Y Jin, G Pozina, IA Buyanova, WM Chen, O Inganäs, V Coropceanu, J-L Bredas, H Yan, J Hou, F Zhang, AA Bakulin, F Gao, Design rules for minimizing voltage losses in high-efficiency organic solar cells. Nat Mater 2018, 17, 703.
| Design rules for minimizing voltage losses in high-efficiency organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[57] R-R Bai, C-R Zhang, Y-Z Wu, L-H Yuan, M-L Zhang, Y-H Chen, Z-J Liu, H-S Chen, Interface configuration effects on excitation, exciton dissociation, and charge recombination in organic photovoltaic heterojunction. Int J Quantum Chem 2020, 120, e26103.
| Interface configuration effects on excitation, exciton dissociation, and charge recombination in organic photovoltaic heterojunction.Crossref | GoogleScholarGoogle Scholar |
[58] H Li, J-L Brédas, Developing molecular-level models for organic field-effect transistors. Natl Sci Rev 2021, 8, nwaa167.
| Developing molecular-level models for organic field-effect transistors.Crossref | GoogleScholarGoogle Scholar |
[59] R-R Bai, C-R Zhang, Y-Z Wu, Y-L Shen, Z-J Liu, H-S Chen, Donor halogenation effects on electronic structures and electron process rates of donor/C60 heterojunction interface: a theoretical study on FnZnPc (n = 0, 4, 8, 16) and ClnSubPc (n = 0, 6). J Phys Chem A 2019, 123, 4034.
| Donor halogenation effects on electronic structures and electron process rates of donor/C60 heterojunction interface: a theoretical study on FnZnPc (n = 0, 4, 8, 16) and ClnSubPc (n = 0, 6).Crossref | GoogleScholarGoogle Scholar |
[60] G Han, Y Yi, Origin of photocurrent and voltage losses in organic solar cells. Adv Theory Simul 2019, 2, 1900067.
| Origin of photocurrent and voltage losses in organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[61] MRSA Janjua, Deciphering the role of invited guest bridges in non-fullerene acceptor materials for high-performance organic solar cells. Synth Met 2021, 279, 116865.
| Deciphering the role of invited guest bridges in non-fullerene acceptor materials for high-performance organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[62] MRSA Janjua, Quantum chemical design of D-π-A type donor materials for highly efficient, photo-stable and vacuum-processed organic solar cells. Energy Technol 2021, 9, 2100489.
| Quantum chemical design of D-π-A type donor materials for highly efficient, photo-stable and vacuum-processed organic solar cells.Crossref | GoogleScholarGoogle Scholar |
[63] MRSA Janjua, Role of guest π-bridges in triphenylamine-based donor materials for high-performance solar cells. Energy Fuels 2021, 35, 12451.
| Role of guest π-bridges in triphenylamine-based donor materials for high-performance solar cells.Crossref | GoogleScholarGoogle Scholar |
