Isoindigo derivatives as promising hole transport materials for perovskite solar cells

Vatanparast, Morteza; Shariatinia‬, Zahra

doi:10.1016/j.solener.2021.10.049

Cited by 33 publications

(10 citation statements)

References 80 publications

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“…123,139 The absolute hardness η is generally adopted to evaluate the stability of molecules, which is measured as a function of the adiabatic ionization potential IP a and electron affinity EA a : η = (IP a − EA a )/2. 64,140 As shown in Table 1, the increased IP donor has positive effects on both IP a and EA a , but the impact on the former is greater than the latter. Therefore, the diminished EDA of the donor unit is beneficial for molecular stability.…”

Section: Resultsmentioning

confidence: 95%

“…54,60,61 Regulating the EDA of the donor unit by altering its side group is a simple but effective strategy. 62–64 For this purpose, we partially or completely replaced the –OMe group on TPA with stronger electron-donating donor units –NMe 2 and –NH 2 groups, and donor units designed based on these groups are experimentally available. 65–67…”

Section: Introductionmentioning

confidence: 99%

“…54,60,61 Regulating the EDA of the donor unit by altering its side group is a simple but effective strategy. [62][63][64] For this purpose, we partially or completely replaced the -OMe group on TPA with stronger electron-donating donor units -NMe 2 and -NH 2 groups, and donor units designed based on these groups are experimentally available. [65][66][67] Besides, donor units with weaker EDA than TPA are also required to investigate the effects of the EDA of the donor group on D-A-π-A-D architectural HTMs comprehensively.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Modifying a D–A–π–A–D HTM system for higher hole mobility by themeta-substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

Wang

et al. 2023

Nanoscale

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Section: Resultsmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Modifying a D–A–π–A–D HTM system for higher hole mobility by themeta-substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

Wang

et al. 2023

Nanoscale

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“…Density function theory (DFT) calculations were performed, and the simulated electrostatic potential surface (EPS) image shown in Figure a,b was used to figuratively express the molecular charge distribution in the three dimensions of NMTMA . It can be seen that the reddest point appears at the methylamine group position, indicating that the group has the strongest electron-donating ability.…”

Section: Resultsmentioning

confidence: 99%

Interfacial Defect Passivation Effect of N-Methyl-N-(thien-2-ylmethyl)amine for Highly Effective Perovskite Solar Cells

Liu

et al. 2022

ACS Appl. Energy Mater.

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Lead ammonium halide hybrid perovskite solar cells (PSCs) are making unprecedented progress as a favorite in photovoltaic technology. However, nonradiative recombination losses caused by defects on the surface of perovskites impede their development. Thereby, it is very important to mitigate or passivate these defects in perovskite films. Herein, a simple defect passivation strategy was designed using N-methyl-N-(thien-2-ylmethyl)amine (NMTMA) as a passivator at the interface of the perovskite layer and the spiro-OMeTAD hole transport layer (HTL). The results show that the amine group and the thiophene group on the NMTMA can coordinate with the lead ions on the perovskite layer, which effectively reduces the trap-state density and nonradiative carrier recombination. Typically, 1 mg mL–1 NMTMA-modified device achieves a power conversion efficiency (PCE) of 22.67%, together with improved environmental stability and hysteresis effect. This study provides a typical case for organic functional molecules to passivate defects in PSCs.

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“…The transfer integral (V) is computed by Eq. ( 3 ), in which e ii , e jj exhibit site energies of , while S ij and J ij denote overlap matrix element and transfer integral, respectively 53 , 54 . …”

Section: Methods Of Computationsmentioning

confidence: 99%

Molecular engineering of several butterfly-shaped hole transport materials containing dibenzo[b,d]thiophene core for perovskite photovoltaics

Shariatinia‬

Sarmalek

2022

Sci Rep

Self Cite

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Several butterfly-shaped materials composed of dibenzo[b,d]thiophene (DBT) and dibenzo-dithiophene (DBT5) cores were designed as hole transporting materials (HTMs) and their properties were studied by density functional theory (DFT) computations for usage in mesoscopic n-i-p perovskite solar cells (PSCs). To choose suitable HTMs, it was displayed that both of lowest unoccupied molecular orbital (LUMO) and highest occupied molecular orbital (HOMO) energies of molecules were located higher than those of CH3NH3PbI3 (MAPbI3) perovskite as they were able to transfer holes from the MAPbI3 toward Ag cathode. Negative solvation energy (ΔEsolvation) values for all HTMs (within the range of − 5.185 to − 18.140 kcal/mol) revealed their high solubility and stability within CH2Cl2 solvent. The DBT5-COMe demonstrated the lowest values of band gap (Eg = 3.544) and hardness (η = 1.772 eV) (the greatest chemical activity) and DBT5-CF3 displayed the biggest η = 1.953 eV (maximum stability) that were predominantly valuable for effective HTMs. All HTMs presented appropriately high LHEs from 0.8793 to 0.9406. In addition, the DBT5 and DBT5-SH depicted the lowest exciton binding energy (Eb) values of 0.881 and 0.880 eV which confirmed they could produce satisfactory results for the PSCs assembled using these materials. The DBT5-SH and DBT5-H had maximum hole mobility (μh) values of 6.031 × 10–2 and 1.140 × 10–2 which were greater than those measured for the reference DBT5 molecule (μh = 3.984 × 10–4 cm2/V/s) and about 10 and 100 times superior to the calculated and experimental μh values for well-known Spiro-OMeTAD. The DBT5-COOH illustrated the biggest open circuit voltage (VOC), fill factor (FF) and power conversion efficiency (PCE) values of 1.166 eV, 0.896 and 23.707%, respectively, establishing it could be as the best HTM candidate for high performance PSCs.

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Isoindigo derivatives as promising hole transport materials for perovskite solar cells

Cited by 33 publications

References 80 publications

Modifying a D–A–π–A–D HTM system for higher hole mobility by themeta-substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

Modifying a D–A–π–A–D HTM system for higher hole mobility by themeta-substitution strategy to weaken the electron-donating ability of the donor unit: a DFT study

Interfacial Defect Passivation Effect of N-Methyl-N-(thien-2-ylmethyl)amine for Highly Effective Perovskite Solar Cells

Molecular engineering of several butterfly-shaped hole transport materials containing dibenzo[b,d]thiophene core for perovskite photovoltaics

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