Effect of electron-donating groups on the electrochemical and optical properties of indoline substituents as hole transport materials: A computational study

Ashassi-Sorkhabi, Habib; Salehi-Abar, Parvin; Kazempour, Amir

doi:10.1016/j.solener.2019.01.009

Cited by 29 publications

(7 citation statements)

References 32 publications

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“…Density of state (DOS) and partial density of states (PDOS) were analyzed using Gauss Sum software [17,18], and the keyword was Iop(3/33 = 1,3/36 = -1) pop = full. For further investigating the hole mobility, Marcus theory was employed [19][20][21][22][23][24]. All calculations mentioned above were operated in the Gaussian 09 program [17].…”

Section: Methodsmentioning

confidence: 99%

DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

Qiu

Pei

et al. 2019

Applied Sciences

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To improve the hole-transport ability and photoelectric properties of perovskite solar cells, the ground-state geometry, frontier molecular orbital, and mobility of two organic molecules were investigated using density functional theory (DFT) with the Marcus hopping model. The absorption spectra were calculated using time-dependent DFT. The result indicated that the increase in the conjugated chain and change in the substituted group location from meta to para cause low mobility, which has a negative effect on the hole-transporting ability.

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Section: Methodsmentioning

confidence: 99%

DFT Characteristics of Charge Transport in DBTP-Based Hole Transport Materials

Qiu

Pei

et al. 2019

Applied Sciences

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“…One used the Marcus theory and thermally jumping model to research the hole mobilities of HTMs. The charge hopping rate (k h ) is present as [35,36]…”

Section: Computational Detailsmentioning

confidence: 99%

“…where the transfer integral is expressed by V, which is described the matrix elements whose first and last state wave functions overlap and are calculated with a directcoupled method [35,37] ; ħ denotes the Planck constant; λ h represents the recombination energy; T is the Kelvin temperature (usually, T = 300 K), and k B is the Boltzmann constant.…”

Section: Computational Detailsmentioning

confidence: 99%

“…One used the Marcus theory and thermally jumping model to research the hole mobilities of HTMs. The charge hopping rate ( k h ) is present as [ 35,36 ]

k_{h} goodbreak= \frac{V^{2}}{ℏ} {(\frac{π}{λ_{h} k_{B} T})}^{\frac{1}{2}} \exp ((), \frac{- λ_{h}}{4 k_{B} T}),

where the transfer integral is expressed by V , which is described the matrix elements whose first and last state wave functions overlap and are calculated with a direct‐coupled method [ 35,37 ] ; ħ denotes the Planck constant; λ h represents the recombination energy; T is the Kelvin temperature (usually, T = 300 K ), and k B is the Boltzmann constant.…”

Section: Computational Detailsmentioning

confidence: 99%

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Tailoring the D‐A‐D electron‐withdrawing core as hole transport materials towards boosting the transport performance of perovskite solar cells

Zang

Chen

Wang

et al. 2022

J of Physical Organic Chem

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Five donor‐acceptor‐donor (D‐A‐D) hole transport materials (HTMs) are investigated to reveal the effect of core units on the structure‐property relationship. Structurally, the five electron‐withdrawing cores are derivatives of diazosulfide, and the bis(N, N‐bis(4‐[methoxy]phenyl))aniline segment performed as the symmetrical end‐capping. The DFT and TD‐DFT coupled with the Marcus theory are used to look into electronic structures, ground and excited state properties, charge transport mobilities, and charge transfer analyses. It is found that the HTM‐PT shows little differences in planarity, ionization potential, and solubility compared with the original molecule. Additionally, the HTM‐PT exhibits lower frontier molecular orbital (FMOs), smaller bandgap, and red‐shift than HTM‐DP. More importantly, among the four designed HTMs, the HTM‐PT shows a larger hopping rate and mobility. As the charge transfer analyses, the HTM‐PT exhibits a larger intramolecular charger transfer amount and charge transfer distance than the prototypical one, which is conducive to a larger short‐circuit current. Through the evaluation from various aspects, it is reasonable to infer that PT‐core with excellent properties has potential advantages in regulating HTMs.

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“…In fact, Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT) in combination with Marcus theory are important way to obtain the geometric structure, optical absorption and charge mobility of organic materials. [18][19][20][21][22] Some article point out that Marcus theory is used to simulate the charge transfer process, which ignores the high-frequency modes that may play an important role in the charge transfer process. [23][24][25][26] In our previous work, an important correlation between the theoretical HOMO/LUMO energy levels and the experimental HOMO/LUMO energy levels was established and can be used to evaluate the HOMO/ LUMO energy of new designed arylamine derivative-based HTMs theoretically.…”

Section: Introductionmentioning

confidence: 99%