Design of two novel hole transport materials via replacing the core of spiro-OMeTAD with tetrathiafulvalene and tetraazafulvalene for application in perovskite solar cells

Ashassi-Sorkhabi, Habib; Salehi-Abar, Parvin

doi:10.1016/j.solener.2018.07.047

Cited by 41 publications

(15 citation statements)

References 45 publications

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“…Matching energies are very important for the occurrence of charge transfer between the different surfaces in accord with enough driving force, as shown in Figure S1 [35]. The energy diagram of the perovskite, TiO 2 and six investigated HTM molecules are presented in Figure 3.…”

Section: Ground-state Geometries and Frontier Molecular Orbitalsmentioning

confidence: 99%

“…It is noted that the LUMO level of perovskite is slightly higher than LUMO level of TiO 2 , which can inject the electron from perovskite to TiO 2 successfully. If the HOMO level of HTM is higher than the valence band of perovskite, the hole injection from perovskite to the HTM is advantageous [35]. Meanwhile, if the LUMO level is higher than the conduction band of perovskite, the electron backflow from perovskite to the metal electrodes will be inhibited efficaciously [35,36].…”

Section: Ground-state Geometries and Frontier Molecular Orbitalsmentioning

confidence: 99%

“…If the HOMO level of HTM is higher than the valence band of perovskite, the hole injection from perovskite to the HTM is advantageous [35]. Meanwhile, if the LUMO level is higher than the conduction band of perovskite, the electron backflow from perovskite to the metal electrodes will be inhibited efficaciously [35,36]. From the Figure 3, it was found that the HOMO levels of six studied molecules are all beneficial for hole injection from perovskite to them, and the LUMO levels of them can prohibit the electron-backflow effectively.…”

Section: Ground-state Geometries and Frontier Molecular Orbitalsmentioning

confidence: 99%

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Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials

et al. 2018

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Three experimental hole transport materials containing fluorine-substituted benzothiadiazole-based organic molecules (Jy5–Jy7) have been studied to explore the relationship between photoelectric performances and the core structures of hole transport materials (HTM). By employing density functional theory (DFT) and time-dependent density functional theory (TD-DFT), it was found that the substitution of the hydrogen atom by fluorine atom in the core structure can significantly boost the hole mobility; and the replacement of core structure from electron-withdrawing group to electron-donating group has strong influence on the increment of LUMO level energy, ability to preventing electron-backflow, molecular stability and oscillator strength of HTM molecules. We hope our investigation can provide theoretical guidance to reasonably optimize HTM molecules for perovskite solar cells.

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Section: Ground-state Geometries and Frontier Molecular Orbitalsmentioning

confidence: 99%

Section: Ground-state Geometries and Frontier Molecular Orbitalsmentioning

confidence: 99%

Section: Ground-state Geometries and Frontier Molecular Orbitalsmentioning

confidence: 99%

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Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials

et al. 2018

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“…A larger gap in HOMO and the Fermi level of TiO 2 can cause a higher open-circuit voltage (V OC ) [26]. The HOMO of HTMs is higher than the valence band (VB) of CH 3 NH 3 PbI 3 , which is advantageous for hole-transport [27]. CH 3 NH 3 PbI 3 is considered a classic perovskite material, so mDPA-DBTP, with better hole mobility, will improve the charge transfer ability and further result in a higher power conversion efficiency (PCE) The LUMO level is also a factor affecting the performance of PSCs.…”

Section: Geometry and Frontier Molecular Energy Levelmentioning

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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“…Tuning energy levels of HTMs, especially the HOMO level, can be achieved by modifying HTMs molecular structures to maximize the photovoltaic performance of PSCs [ 7 ]. Numerous studies have been done to fulfill this issue using different techniques such as: structural tuning [ 8 , 9 , 10 , 11 ], changing numbers and positions of attached methoxy groups [ 12 , 13 ], conjugation with more electron-donating moieties [ 14 , 15 , 16 ], replacing the core of spiro-OMeTAD with other electron-rich cores [ 17 , 18 ], attaching aromatic groups onto their peripheral positions [ 19 , 20 ], binary HTMs blending [ 21 ], etc. Fabrication of the first highly efficient PSC was accomplished using the common spiro-OMeTAD as an HTM producing high power conversion efficiency (PCE) > 20%.…”

Section: Introductionmentioning

confidence: 99%

Novel Triarylamine-Based Hole Transport Materials: Synthesis, Characterization and Computational Investigation

Nhari

El‐Shishtawy

et al. 2021

Materials

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Three novel triarylamine-based electron-rich chromophores were synthesized and fully characterized. Compound 1 and Compound 2 were designed with electron-rich triphenylamine skeleton bearing two and four decyloxy groups namely, 3,4-bis(decyloxy)-N,N-diphenylaniline and N-(3,4-bis(decyloxy)phenyl)-3,4-bis(decyloxy)-N-phenylaniline, respectively. The well-known electron-rich phenothiazine was introduced to diphenylamine moiety through a thiazole ring to form N,N-bis(3,4-bis(decyloxy)phenyl)-5-(10H-phenothiazin-2-yl)thiazol−2-amine (Compound 3). These three novel compounds were fully characterized and their UV–vis absorption indicated their transparency as a favorable property for hole transport materials (HTMs) suitable for perovskite solar cells. Cyclic voltammetry measurements revealed that the HOMO energy levels were in the range 5.00–5.16 eV for all compounds, indicating their suitability with the HOMO energy level of the perovskite photosensitizer. Density functional theory (DFT) and time-dependent DFT (TD-DFT) have been used to investigate the possibility of the synthesized compounds to be utilized as HTMs for perovskite solar cells (PSCs). The computational investigation revealed that the hole mobility of Compound 1 was 1.08 × 10–2 cm2 V−1 s−1, and the substitution with two additional dialkoxy groups on the second phenyl ring as represented by Compound 2 significantly boosted the hole mobility to reach the value 4.21 × 10–2 cm2V−1 s−1. On the other hand, Compound 3, in which the third phenyl group was replaced by a thiazole-based phenothiazine, the value of hole mobility decreased to reach 5.93 × 10–5 cm2 V−1 s−1. The overall results indicate that these three novel compounds could be promising HTMs for perovskite solar cells.

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Design of two novel hole transport materials via replacing the core of spiro-OMeTAD with tetrathiafulvalene and tetraazafulvalene for application in perovskite solar cells

Cited by 41 publications

References 45 publications

Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials

Molecular Controlling the Transport Properties for Benzothiadiazole-Based Hole Transport Materials

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

Novel Triarylamine-Based Hole Transport Materials: Synthesis, Characterization and Computational Investigation

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