Theoretical investigation on the crystal structures and electron transfer properties of cyanated TTPO and their selenium analogs

Hu, Yong‐Jie; Chaitanya, Kadali; Yin, Jun; Ju, Xue‐Hai

doi:10.1007/s10853-016-9921-8

Cited by 11 publications

(6 citation statements)

References 47 publications

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“…Their approach is based on a hierarchical set of models, starting with the calculation of the chemical structure and ending with the prediction of macroscopic properties of devices. An alternative approach was used by Zhao et al 40 and Hu et al 41 in their theoretical investigations of pentacene and 5,6,7-trithiapentacene-13-one (TTPO) derivatives, respectively. Their incoherent hopping model takes into account local anisotropy of molecular crystals, but it completely neglects structural and energetic disorder.…”

Section: Introductionmentioning

confidence: 99%

Modelling of the charge carrier mobility in disordered linear polymer materials

Toman

Menšı́k

Bartkowiak

et al. 2017

Phys. Chem. Chem. Phys.

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We introduced a molecular-scale description of disordered on-chain charge carrier states into a theoretical model of the charge carrier transport in polymer semiconductors. The presented model combines the quantum mechanical approach with a semi-classical solution of the inter-chain charge hopping. Our model takes into account the significant local anisotropy of the charge carrier mobility present in linear conjugated polymers. Contrary to the models based on the effective medium approximation, our approach allowed avoiding artefacts in the calculated concentration dependence of the mobility originated in its problematic configurational averaging. Monte Carlo numerical calculations show that, depending on the degree of the energetic and structural disorder, the charge carrier mobility increases significantly with increasing charge concentration due to trap filling. At high charge carrier concentrations, the effect of the energetic disorder disappears and the mobility decreases slightly due to the lower density of unoccupied states available for the hopping transport. It could explain the experimentally observed mobility degradation in organic field-effect transistors at high gate voltage.

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Section: Introductionmentioning

confidence: 99%

Modelling of the charge carrier mobility in disordered linear polymer materials

Toman

Menšı́k

Bartkowiak

et al. 2017

Phys. Chem. Chem. Phys.

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“…39 The five most common space groups P21/c, P1, P2121, P21, and P2/c were restricted to complete the simulation of crystal prediction. 40 The M06-2X/6-31g(d,p) method is an effective method for analyzing noncovalent interactions, 41 so the transfer integral calculated by this method was employed and shown in Supporting Information. Maximum transfer integrals for dimer interactions were obtained using Multiwfn 3.8 software.…”

Section: Theoretical and Computational Methodsmentioning

confidence: 99%

“…For the prediction of organic molecule crystals, dreiding force fields are thought to be proper . The five most common space groups P 21/ c , P 1, P 2121, P 21, and P 2/ c were restricted to complete the simulation of crystal prediction . The M06-2 X /6-31g(d,p) method is an effective method for analyzing noncovalent interactions, so the transfer integral calculated by this method was employed and shown in Supporting Information.…”

Section: Theoretical and Computational Methodsmentioning

confidence: 99%

Theoretical Study on the Construction of Efficient Electron Transport Materials with A–DA′D–A Structures toward Efficient Perovskite Solar Cells

Guo,

2024

ACS Sustainable Chem. Eng.

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Electron transport materials (ETMs) in perovskite solar cells (PSCs) are essential for enhancing photoelectric conversion efficiency, increasing stability, and reducing hysteresis effects. In this work, a series of novel A−DA′D−A type ETMs with an electrondeficient naphthalene diimide (NDI) core as acceptor A′, thiophene rings of different lengths as donors (D), and end groups (A) with different electron-withdrawing ability were designed. The effects of π-conjugation lengths and electronic properties with end-capped engineering, electron transfer mobility, interfacial interaction, and antihumidity have been comprehensively examined using density functional theory (DFT), time-dependent DFT (TD-DFT), and ab initio molecular dynamics (AIMD). The enhanced electron transport and interfacial characteristics along with appropriate energy levels are present in the designed ETMs. Moreover, compared to the parent molecule NDI, the electron mobility of the new ETMs is significantly higher by up to 3 orders of magnitude. In addition, AIMD simulations show that the newly designed molecule NDI-6Th-H has a strong interaction with the perovskite surface, resulting in stronger moisture resistance than NDI. Along with improving knowledge of the structure− property relationship of ETMs, this work offers a set of prospective ETMs for high-performance PSCs.

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“…45,60,61 All calculations were performed by using the Gaussian16 code. 62 The crystal structures of the investigated ETMs were forecasted using the polymorph module in Materials Studio 2019 63,64 program, which is considered as an effective method to predict the crystal structure. First, fine precision was used to calculate the single-point energies of the optimized molecules in Dmol3.…”

Section: Theoretical and Computational Methodsmentioning

confidence: 99%

Enhanced Electron Mobility and Interfacial Properties by Introducing Nitrogen and Sulfur Heteroatoms into Naphthalene Diimide-Based Electron Transport Materials for Inverted Perovskite Solar Cells: A Theoretical Study

Guo

2023

ACS Appl. Energy Mater.

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In perovskite solar cells (PSCs), the electron transport layer (ETL) plays an important part in the extraction and transport of photogenerated electrons in the perovskite layer. Electron transport materials (ETMs) also modify the interface between the perovskite layer and the electrode, reducing charge recombination. In this work, a series of ETMs based on the experimentally synthesized N,N′-bis(1-indanyl) naphthalene-1,4,5,8-tetracarboxylic diimide (NDI-ID) [Kwon, O. P. et al. Adv. Funct. Mater. 2020, 30, 1905951] were designed by introducing thiophene sulfur and pyrrole nitrogen atoms in the N-substituent side chain. The effects of heteroatom engineering on electronic properties, transfer, and interfacial properties were systematically studied. We found that the designed ETMs have improved the electronic properties. More significantly, compared to the NDI-ID molecule, the electron mobility of the ETMs is significantly increased, even exceeding 26 times. Especially, NDI-ID-1S-m exhibits remarkably stronger interfacial interactions with MAPbI3 and enhanced electron extraction capability compared with NDI-ID. Our results demonstrate that heteroatom-regulated NDI small molecules are potential ETMs and offer helpful guidance for the design of durable and efficient components for PSCs.

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Theoretical investigation on the crystal structures and electron transfer properties of cyanated TTPO and their selenium analogs

Cited by 11 publications

References 47 publications

Modelling of the charge carrier mobility in disordered linear polymer materials

Modelling of the charge carrier mobility in disordered linear polymer materials

Theoretical Study on the Construction of Efficient Electron Transport Materials with A–DA′D–A Structures toward Efficient Perovskite Solar Cells

Enhanced Electron Mobility and Interfacial Properties by Introducing Nitrogen and Sulfur Heteroatoms into Naphthalene Diimide-Based Electron Transport Materials for Inverted Perovskite Solar Cells: A Theoretical Study

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