Effect of substituting donors on the hole mobility of hole transporting materials in perovskite solar cells: a DFT study

文献情報

出版日 2023-12-04

DOI 10.1039/D3CP04310J

インパクトファクター 3.676

著者

Md Al Mamunur Rashid, Sein Min, Sung Keon Namgoong, Keunhong Jeong

原文を見る

要旨

Several hole-transporting materials (HTMs) have been designed by incorporating different types of π-conjugation group such as long chain aliphatic alkenes and condensed aromatic rings of benzene and thiophene and their derivatives on both sides between the planar core and donor of a reference HTM. Various electronic, optical, and dynamic properties have been calculated by using DFT, TDDFT, and Marcus theory. In this study, all the designed HTMs show a lower HOMO energy level and match well with the perovskite absorbers. Inserting condensed rings results in better hole mobility compared to aliphatic double bonds. It is found that the charge transfer integral is the dominant factor which mainly influences the hole mobility in our studied HTMs. Other factors such as hole reorganization energy, hole hopping rate, and centroid distance have a minor effect on hole mobility. Thus, this study is expected to provide guidance for the design and synthesis of new HTMs with increased hole mobility.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.