A Breakthrough Efficiency of 19.9% Obtained in Inverted Perovskite Solar Cells by Using an Efficient Trap State Passivator Cu(thiourea)I.
Ye, Senyun; Rao, Haixia; Zhao, Ziran; Zhang, Linjuan; Bao, Hongliang; Sun, Weihai; Li, Yunlong; Gu, Feidan; Wang, Jianqiang; Liu, Zhiwei; Bian, Zuqiang; Huang, Chunhui; Journal of the American Chemical Society 139 (2017) 7504–7512; doi:10.1021/jacs.7b01439

data_4131241
_publ_section_title
;
 A Breakthrough Efficiency of 19.9% Obtained in Inverted Perovskite Solar
 Cells by Using an Efficient Trap State Passivator Cu(thiourea)I.
;
_journal_issue                   22
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7504
_journal_page_last               7512
_journal_paper_doi               10.1021/jacs.7b01439
_journal_volume                  139
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_sum            'C3 H12 Cu3 I3 N6 S3'
_chemical_formula_weight         799.69
_space_group_crystal_system      hexagonal
_space_group_IT_number           169
_space_group_name_Hall           'P 61'
_space_group_name_H-M_alt        'P 61'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   12.46018(13)
_cell_length_b                   12.46018(13)
_cell_length_c                   19.9836(3)
_cell_measurement_reflns_used    42420
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.2190
_cell_measurement_theta_min      3.5800
_cell_volume                     2686.91(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.304
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.304
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            69458
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.296
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.648
_diffrn_reflns_theta_min         3.425
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.041
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.513
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.618
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.338
_refine_ls_abs_structure_details
;
 Flack x determined using 2210 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.114(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0506
_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^)+122.3202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1298
_reflns_Friedel_coverage         0.916
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.288
_reflns_number_gt                4772
_reflns_number_total             4876
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b01439_si_002.cif
_cod_data_source_block           faceindex
_cod_database_code               4131241
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40008
_shelx_hkl_checksum              85252