Theoretical investigation of the core-related electronic and charge transport properties in 2D expanded small molecule hole-transporting materials DOI
Xiaorui Zhu, Maosen Yang, Zhu‐Zhu Sun

et al.

New Journal of Chemistry, Journal Year: 2024, Volume and Issue: 48(35), P. 15645 - 15654

Published: Jan. 1, 2024

Three novel 2D expanded small molecule hole-transporting materials are designed by employing benzene-fused π-conjugated systems as the core units.

Language: Английский

Advancing optoelectronic performance of organic and perovskite photovoltaics: computational modeling of hole transport material based on end-capped dibenzocarbazole molecules DOI
Hanane Etabti, Asmae Fitri, Adil Touimi Benjelloun

et al.

Research on Chemical Intermediates, Journal Year: 2024, Volume and Issue: 50(4), P. 1895 - 1927

Published: March 11, 2024

Language: Английский

Citations

10
Enhanced Long‐Term Stability of Perovskite Solar Cells Employing a Benzodithiophene Derivative‐Based Dopant‐Free Hole Transporting Layer DOI
Gui‐Feng Yu, Jian Han, Sanghyun Paek

et al.

Chemistry - An Asian Journal, Journal Year: 2025, Volume and Issue: unknown

Published: April 7, 2025

Abstract Perovskite solar cell (PSC) is characterized by high photoelectric conversion efficiency (PCE) and low material cost compared to the silicon that has already been commercialized. Many researchers are conducting various studies improve stability. To increase power efficiency, hole transporting materials (HTMs) one of most important factors for achieving performance in PSCs. HTMs exhibit an role PSCs transfer positive charges between perovskite counter electrodes. Among HTMs, Spiro‐OMeTAD widely used However, due its reliance on additives enhance mobility, suffers from degradation issues compromise long‐term So, it necessary develop new replace their stability expensiveness future application Therefore, we designed synthesized named PEH‐23 PEH‐24 incorporating dialkoxyphenyl dialkoxybenzodithiophene. As conjugation length increases, demonstrates improved stability, suggesting potential as effective HTM with reliability

Language: Английский

Citations

0
Molecular engineering of benzothiadiazole core based non-fullerene acceptors to tune the optoelectronic properties of perovskite solar cells DOI

Asifa Rani,

Fatiqa Zafar, Riaz Hussain

et al.

Computational and Theoretical Chemistry, Journal Year: 2024, Volume and Issue: 1237, P. 114637 - 114637

Published: May 8, 2024

Language: Английский

Citations

3
Nanoscale Evolution of Charge Transport Through C–H···π Interactions DOI
Yu Zhou,

Shurui Ji,

Yixuan Zhu

et al.

Journal of the American Chemical Society, Journal Year: 2024, Volume and Issue: unknown

Published: Nov. 25, 2024

C-H···π interactions, a prevalent intermolecular force, play pivotal role in chemistry, materials science, and life sciences. Despite extensive studies of their influence on binding configurations energetics, impact coupling charge transport remains unexplored. Here, we investigate the within supramolecular junctions connected by π-π respectively, find that interactions exhibit conductances are 3.5 times those interactions. Angstrom-scale distance-dependent experiments indicate conductance experiences initial decay under stretching, followed gradual convergence, contrast with periodic fluctuations stacked junctions. Theoretical calculations show transitions from destructive to constructive quantum interference larger range compared stacking. This study establishes facilitate efficient elucidates evolution effects assembly configuration, offering critical insights for design devices.

Language: Английский

Citations

2
Theoretical simulation and experimental research of fluorine-substituted carbazole-diphenylamine derivatives as hole transport materials for perovskite solar cells DOI
Xin Chen, Jiayi Qi, Fei Wu

et al.

Applied Surface Science, Journal Year: 2024, Volume and Issue: unknown, P. 161907 - 161907

Published: Nov. 1, 2024

Language: Английский

Citations

2
What Should be Considered While Designing Hole-Transporting Material for Perovskite Solar Cells? A Special Attention to Thiophene-Based Hole-Transporting Materials DOI
Palani Purushothaman, S. Karpagam

Topics in Current Chemistry, Journal Year: 2024, Volume and Issue: 382(2)

Published: June 3, 2024

Language: Английский

Citations

1
Management of the π-Conjugated System in Carbazole–Diphenylamine Derivative-Based Hole-Transporting Materials for Perovskite Solar Cells: Theoretical Simulation and Experimental Research DOI
Jiayi Qi, Chengyu Wu, Ruiqin Wang

et al.

The Journal of Physical Chemistry C, Journal Year: 2024, Volume and Issue: unknown

Published: July 16, 2024

Molecular design of hole transport materials (HTMs) is an important approach to improving the performance perovskite solar cells (PSCs). In this work, starting from carbazole–diphenylamine derivatives, three HTMs, CY3–CY5, are designed modulate HTMs by means introduction different conjugation groups on side chains. The theoretical simulation results indicate that CY3–CY5 exhibit stable molecular structures, suitable frontier orbital energy levels, and negative solvation free energies. Compared with CY3 CY4, CY5 exhibits higher mobility due its stronger coupling. At same time, in PSC applications can yield a interfacial adsorption film. experimental provide conditions for verifying reliability model. Therefore, optimized devices based achieve significant power conversion efficiency (22.01%), which better than PSCs (21.28%) CY4 (19.62%) under conditions. By combining calculations exploration, feasibility obtaining potential π-conjugate extension intermolecular coupling interaction surface improve confirmed.

Language: Английский

Citations

1
Regulation of Intermolecular and Interfacial Interactions by Functionalization of Substituent Groups in Hole Transport Materials for Perovskite Solar Cells: A Density Functional Theory and Experimental Study DOI
Ruiqin Wang, Jiayi Qi, Xin Chen

et al.

Solar RRL, Journal Year: 2024, Volume and Issue: 8(16)

Published: July 23, 2024

Developing potential hole transport materials (HTMs) is an effective approach to reduce carrier nonradiative recombination and improve the efficiency of perovskite solar cells (PSCs). To investigate intermolecular interfacial interactions HTMs in PSC devices, two molecules (RQ7 RQ8) with substituent group functionalization are designed by isomerizing ‐F ‐SMe para‐ ortho‐positions on side chain carbazole diphenylamine‐based HTMs. Theoretical simulations indicate that groups alters their dipole moments electronic structures, as well interactions, capabilities, at HTMs/perovskite interface. Experimental results show RQ8 exhibited higher mobility, better film‐forming ability, reduced electron‐hole recombination, resulting RQ8‐based devices achieving a power conversion than those based RQ7. Herein, it demonstrated isomerous feasible strategy for controlling regulating applications.

Language: Английский

Citations

1
Interface engineering by module customization of π-conjugated groups in hole transport materials for perovskite solar cells: theoretical simulation and experimental characterization DOI
Jiayi Qi, Chengyu Wu, Ruiqin Wang

et al.

Dyes and Pigments, Journal Year: 2024, Volume and Issue: unknown, P. 112464 - 112464

Published: Sept. 1, 2024

Language: Английский

Citations

1
Hole-transport materials based on β-cyanodiarylethene core structure for efficient inverted perovskite solar cells DOI
Rui He, Hao Sun,

Ye Zeng

et al.

Journal of Materials Chemistry C, Journal Year: 2024, Volume and Issue: 12(31), P. 12099 - 12105

Published: Jan. 1, 2024

Three hole-transport materials (MT1–3) were successfully used in inverted perovskite solar cells, and the MT1-based device exhibited excellent efficiency.

Language: Английский

Citations

0