Understanding the dopant of hole-transport polymers for efficient inverted perovskite solar cells with high electroluminescence

Abstract

Poly(triarylamine) (PTAA) is a promising hole transport polymer for efficient inverted perovskite solar cells (PSCs) and 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ) is an indispensable dopant for PTAA. However, the interplay between PTAA and...

Ionic Liquid-Induced Multisite Synergistic Interactions for Highly Efficient Inverted Perovskite Solar Cells

“…The materials related to PSCs are consistent with our previous publications, including related solvents and solutes. 43,55 ChCl was purchased from TCI.…”

“…The methods for theoretical calculation are consistent with our previous publications. , Vienna ab initio simulation package (VASP) was used to complete the theoretical calculation. , During the relaxation process of the surface slab, the cutoff energy for the plane-wave expansion, Monkhorst–Pack k-point mesh, energy convergence, and force criterion are set as 400 eV, (2 × 2 × 1), 1.0 × 10 –5 eV, and 0.05 eV/Å, respectively.…”

Functionalization of Donor–π–Acceptor Hole Transport Materials Enhances Crystallization and Defect Passivation in Inverted Perovskite Solar Cells: Achieving Power Conversion Efficiency >21% (Area: 1.96 cm2) and Impressive Stability

“…\left(\rho\right)_{\text{sub}} + \left(\rho\right)_{\text{ab}} \left.\right)$$where ρ sub , ρ ab , and ρ sys are the charge densities of the substrates, adsorbates, and substrates with adsorbate, respectively. In addition, we analyzed the sum of Bader charges on the atoms (N1, N2, C1) according to the previous reports, [ 53,54 ] which express the shortest distance between these molecules and PTAA. The results of Bader charge analysis, listed in Table S3, Supporting Information, indicate the sum of Bader charges to be 2.24, 2.16, and 2.22 e for POZ‐TPy , DPA‐TPy , and CBZ‐TPy , respectively.…”

Renovating the surface matrix of FAPbl3 perovskite quantum dots via phase-transfer catalysis for 16.29% efficiency solar cells

“…To fundamentally understand the detailed interaction between 3-CF 3 -PTAI and FAI, first-principles density functional theory (DFT) calculations were carried out, and the detailed information of the computational methodology can be found in the ESI. † [50][51][52] Fig. S5 (ESI †) illustrates the optimized configurations of FAI, 3-CF 3 -PTAI and their mixture, and Fig.…”