Quantitative relationships between film morphology, charge carrier dynamics, and photovoltaic performance in bulk-heterojunction binary vs. ternary acceptor blends
Zhu, Weigang; Li, Guoping; Mukherjee, Subhrangsu; Powers-Riggs, Natalia E.; Jones, Leighton O.; Gann, Eliot; Kline, R. Joseph; Herzing, Andrew; Logsdon, Jenna L.; Flagg, Lucas; Stern, Charlotte L.; Young, Ryan M.; Kohlstedt, Kevin L.; Schatz, George C.; DeLongchamp, Dean M.; Wasielewski, Michael R.; Melkonyan, Ferdinand S.; Facchetti, Antonio; Marks, Tobin J.; Energy & Environmental Science 16 (2023) 1234–1250; doi:10.1039/D2EE03883H

data_1568456
_publ_section_title
;
 Quantitative relationships between film morphology, charge carrier
 dynamics, and photovoltaic performance in bulk-heterojunction binary vs.
 ternary acceptor blends
;
_journal_issue                   3
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              1234
_journal_page_last               1250
_journal_paper_doi               10.1039/D2EE03883H
_journal_volume                  16
_journal_year                    2023
_chemical_formula_moiety         'C86 H74 N4 O2 S8, 2(C H2 Br2)'
_chemical_formula_sum            'C88 H78 Br4 N4 O2 S8'
_chemical_formula_weight         1799.66
_chemical_name_systematic        ITIC-Th
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-09-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-06-23 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                93.211(6)
_cell_angle_beta                 98.646(6)
_cell_angle_gamma                97.221(6)
_cell_formula_units_Z            1
_cell_length_a                   8.7612(11)
_cell_length_b                   13.2409(16)
_cell_length_c                   17.624(2)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.317
_cell_measurement_theta_min      4.380
_cell_volume                     1999.4(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX2 V2014.11-0 (Bruker, 2014)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26207
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        65.312
_diffrn_reflns_theta_max         65.312
_diffrn_reflns_theta_min         2.543
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    4.813
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.5516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1235 before and 0.0533 after correction. The Ratio of minimum to maximum transmission is 0.7329. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       needle
_exptl_crystal_F_000             918
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.548
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0468P)^2^+3.8989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1024
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6217
_reflns_number_total             6805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ee03883h2.cif
_cod_data_source_block           cx1389a
_cod_depositor_comments          'Adding full bibliography for 1568456.cif.'
_cod_database_code               1568456
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.178
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,
 H32B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B),
 C42(H42A,H42B), C44(H44A,H44B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C25(H25),
 C26(H26), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C43(H43A,H43B,H43C)
;
_shelx_res_checksum              73821
_olex2_date_sample_data_collection 2018-09-04
_olex2_date_sample_submission    2018-09-04
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in Paratone'
_olex2_submission_original_sample_id cx1389a
_olex2_submission_special_instructions 'No special instructions were received'