Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight

Bhattacharya, Labanya; Sharma, Sagar; Sahu, Sridhar

doi:10.1002/qua.26524

Cited by 11 publications

(5 citation statements)

References 94 publications

(180 reference statements)

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“…The open-circuit voltage (V oc ) is an important factor in considering the device performance of any photovoltaic material and its operating mechanism. V oc can be explained as the entire quantity of current provided by the photovoltaic device without any external load for electricity generation 43 , 44 . The V oc is strongly related to fill factor and power conversion efficiency 45 .…”

Section: Resultsmentioning

confidence: 99%

“…Further, the exciton separation procedure leads to additional energy losses because of the high exciton binding energy E b . Large exciton binding energy must be overcome to dissociate exciton to charges successfully 44 , 46 , 53 . To overcome this, one of the key parameters is E b , which is directly related to the charge separation in OSCs.…”

Section: Resultsmentioning

confidence: 99%

“…To overcome this, one of the key parameters is E b , which is directly related to the charge separation in OSCs. It can be calculated theoretically using following expression 44 , 52 , 54 . …”

Section: Resultsmentioning

confidence: 99%

“…Where k is the rate of charge transfer for hole and electron ( k h and k e respectively), V electronic coupling of the hole and electron transfer (V h and V e ) computed with the generalized Mulliken–Hush (GMH) method 44 , 67 . ħ is Planck’s constant, k B is the Boltzmann constant, T is room temperature, and λ is the hole and electron reorganization energy (λ h and λ e ) of the charge transfer process calculated using Eqs.…”

Section: Methodsmentioning

confidence: 99%

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Theoretical studies on donor–acceptor based macrocycles for organic solar cell applications

Haseena

Ravva

2022

Sci Rep

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We have designed a series of new conjugated donor–acceptor-based macrocyclic molecules using state-of-the-art computational methods. An alternating array of donors and acceptor moieties in these macrocycle molecules are considered to tune the electronic and optical properties. The geometrical, electronic, and optical properties of newly designed macrocyclic molecules are fully explored using various DFT methods. Five conjugated macrocycles of different sizes are designed considering various donor and acceptor units. The selected donor and acceptors, viz., thiophene (PT), benzodithiophene (BDT), dithienobenzodithiophene (DTBDT), diketopyrrolopyrrole (DPP), and benzothiazole (BT), are frequently found in high performing conjugated polymer for different organic electronic applications. To fully assess the potential of these designed macrocyclic derivatives, analyses of frontier molecular orbital energies, excited state energies, energy difference between singlet–triplet states, exciton binding energies, rate constants related to charge transfer at the donor–acceptor interfaces, and electron mobilities have been carried out. We found significant structural and electronic properties changes between cyclic compounds and their linear counterparts. Overall, the cyclic conjugated D–A macrocycles’ promising electronic and optical properties suggest that these molecules can be used to replace linear polymer molecules with cyclic conjugated oligomers.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

See 2 more Smart Citations

Theoretical studies on donor–acceptor based macrocycles for organic solar cell applications

Haseena

Ravva

2022

Sci Rep

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“…So far, the correlation between these competing mechanisms from an atomistic point of view is not fully understood. For OSCs, Marcus theory is widely used to predict the CT and charge recombination rates at the organic donor/acceptor interfaces [105,106]. To the best of our knowledge, there is a lack of comprehensive first-principles studies focusing on modeling CT and recombination rates for perovskite/CTL interfaces.…”

Section: Nrr At the Perovskite/htl Interfacementioning

confidence: 99%

Factors influencing charge transport at perovskite–charge transport layer interfaces: current strategies, challenges, and perspectives based on first-principles studies

Bhattacharya,

Caspary Toroker

2024

J. Phys. D: Appl. Phys.

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The charge transport at the interface between the perovskite absorbing layer and the charge transport layer (CTL) has a major role in determining perovskite solar cell device efficiency and long-term stability. Hence, detailed operando characterization of the factors influencing the charge transport at the perovskite/CTL interface needs to be discussed. This perspective summarizes the recent studies involving the charge transport through perovskite and charge transport layer interfaces and an overview is provided on the recent advances in the fundamental understanding of how these interfaces influence the device performance. Based on recent reported articles, some of the crucial factors such as energy level alignment, defects, and non-radiative recombination are identified from an atomistic point of view as having influence on charge transport at the perovskite/CTL interface. Further, we share our perspective on calculating said factors influencing interfacial charge transport from the different approaches using density functional theory (DFT) and beyond.

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Insight into the semiconducting performance of tetraphenyldipyranylidene derivatives in organic field‐effect transistors

Naserian

Izadyar

Arkan

2021

Int J of Quantum Chemistry

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In this paper, tetraphenyldipyranylidene (DPPh) was considered as the primary organic molecule in organic field-effect transistors (OFETs). Electron-withdrawing atoms (F, Cl, and Br) were attached to the H-atoms of four peripheral phenyl groups of para-positions relative to the O-atoms of DPPh. The influences of different electron-withdrawing atoms on the electronic and optical properties, charge transport parameters, and charge carrier mobility were investigated at the M06-2X/6-311++G (d,p) level. The absorption and emission spectra were theoretically simulated and an intense peak in the visible region was obtained. Moreover, the charge injection energy barriers were calculated by considering Pt as the source electrode and a greater hole transport than electron transport was confirmed. Also, the obtained ratio of the hole/electron mobility shows that the insertion of the electron-withdrawing atoms in DPPh is a promising strategy to have an ambipolar or n-type semiconductor.Finally, DPPh-Br shows a greater performance in the OFETs.

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Enhancement of air stability and photovoltaic performance in organic solar cells by structural modulation of bis‐amide‐based donor‐acceptor copolymers: A computational insight

Cited by 11 publications

References 94 publications

Theoretical studies on donor–acceptor based macrocycles for organic solar cell applications

Theoretical studies on donor–acceptor based macrocycles for organic solar cell applications

Factors influencing charge transport at perovskite–charge transport layer interfaces: current strategies, challenges, and perspectives based on first-principles studies

Insight into the semiconducting performance of tetraphenyldipyranylidene derivatives in organic field‐effect transistors

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