Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

Mehboob, Muhammad Yasir; Hussain, Riaz; Irshad, Zobia; Adnan, Muhammad

doi:10.1002/bkcs.12238

Cited by 52 publications

(22 citation statements)

References 51 publications

(51 reference statements)

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“…E t decreases much faster than E opt as a result E b decreases with decrease in E t and E opt . [51][52][53][54] Following equation is used to compute the binding energy: [37,[55][56][57]…”

Section: Transition Density Matrixmentioning

confidence: 99%

Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

Janjua

2021

Energy Tech

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Organic photovoltaic (OPV) has become an interesting field for modern area of research due to ever green advantages like easy processing, tunable energy level, and low depletion of solar light. [1][2][3] It is also getting attention of researchers because it uses clean and neat unlimited solar light. [4,5] In past decade, the use of solar devices, i.e., silicon-based solar cells had many disadvantages as compared with modern area of OPVs due to high cost, low flexibility, and low working of active layers. [6,7] To date, highly efficient solar device (18.22% power conversion efficiency [PCE]) was developed by Liu et al. in lab using donor polymer D18 with Y6 acceptor fullerene-free acceptor. [8] Nowadays, the scientists are involved to explore the advantages of OPVs (as compared with silicon-based solar cells) and mechanisms that are used to amplify the PCE and to prolong the average life time of the device. [9][10][11] To explore the step for enhancing the average life time of OPV devices is very important because it is directly linked with commercial benefits. [12] In addition to these advantages, modern area researchers are busy to develop new active layer materials which enhance the PCEs of OPV devices. [13][14][15] On the basis of active layer materials, solar cells are divided into two main classes, one is polymer solar cells and the other is small-molecule-based organic solar cell (OSC). [16] Among these solar cells, small molecule-based OSCs (SMOSCs) are commonly used due to their increased efficiencies. [17,18] In SMOSCs, conjugate materials proved to be very successful because they enhance the pathway for traveling the charge density and also enhance the PCE. [19,20] In conjugated aromatic systems, thienothiophene derivatives are superb candidates for OPV due to planarity and high mobility of charges. [21] For large light-harvesting capability, certain parameters are considered like bathochromic shifting in absorption spectra, perfect π-skeleton of designed molecules, and high planarity. All these things are present in one isomer of TT named as thieno [3,2-b]thiophene. Due to various aforementioned advantages, thieno[3,2-b]thiophene is widely used in basic building block of small organic molecules that are used in OPV devices. [22,23] Many reports are present in literature in which thieno [3,2-b]thiophene was efficiently utilized like Zhang et al. [24] who used thieno [3,2-b]thiophene for OPV that not only enhances the mobility of charges but also proves long pathway for charge traveling with high PCE. Similarly, Kim et al. [25] and Shim et al. [26] reported vacuum-processed ternary organic solar cells (TOSCs) in which they made a blend by using donor materials with C 70 polymer that provided 8.02% PCE. Recently, Su et al. [27] reported D-π-A-type molecules using thieno [3,2-b]thiophene moiety in structural designing. The resultant molecules proved to be very beneficial as they provide high natural stability, planarity, and visible-light-harvesting. So, using efficient donor-π-acceptor skeleton, two modu...

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“…E t decreases much faster than E opt as a result E b decreases with decrease in E t and E opt . [51][52][53][54] Following equation is used to compute the binding energy: [37,[55][56][57]…”

Section: Transition Density Matrixmentioning

confidence: 99%

Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

Janjua

2021

Energy Tech

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“…This proves the electronic shifting from the donor part towards the acceptor part. [31][32][33][34][35][36][37][38][39][40][41][42][43] It also con rms the acceptor-type nature of our designed molecule N2.…”

Section: Open Circuit Voltagementioning

confidence: 62%

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

Kanwal

Hussain

Satar

et al. 2022

Preprint

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Five new asymmetric NFA-based polymer solar cells i.e., N1-N5 are designed by doing modification in terminal groups of the acceptor part of experimentally synthesized reference molecule with (4,4,9,9-tetramethyl-4,9 dihydroselenopheno [2’,3’:5,6]-s-indaceno [1,2-b] thiophene) core. Frontier molecular orbital analysis is used to study their photovoltaic and optoelectronic properties. It confirmed the electrons' transportation from the donor to the acceptor part. It stated that all molecules have a lower bandgap than R and N2 has the lowest bandgap of 2.01 eV. The molecular orbital potential analysis confirmed the electron-withdrawing properties of the terminal groups. Optical properties studies evaluated maximum absorption with transition energies. All newly designed molecules N1-N5 show higher λmax values than R i.e., in the range of 680-740 nm with N2 having the highest λmax of 735 nm and lowest transition energy of 1.69 eV. Dipole moment studies showed that N3 has a maximum dipole moment of 7-40 D with all others having comparable values. TDM plots confirmed the electron shifting from donor to acceptor region. Reorganization energy analysis showed that N1 and N3 have the lowest reorganization energy values thus giving the highest electron mobilities. Voc calculated results of all molecules N1-N5 have lower values than R when coupled with PTB7-Th donor polymer. Charge transport analysis of N2 and PTB7-Th coupled molecule confirmed the acceptor type nature of our designed molecules.

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“…[ 78–80 ] This analysis is done by using Equation . [ 49,50,81–85 ]

V ((), r) goodbreak= \sum ((), \frac{ZA}{RA} goodbreak- r) goodbreak- \int ((), p ((), r^{/}) / r^{/} goodbreak- r) {dr}^{/} .

…”

Section: Resultsmentioning

confidence: 99%

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

Mehboob

Hussain

Jamil

et al. 2022

J of Physical Organic Chem

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The sulfonamides class of drugs is known due to superb biological and notable nonlinear optical (NLO) applications. The current study reports detailed computational and spectroscopic studies of 16 novel benzene sulfonamides compounds. Computational studies on these compounds (1–16) have been performed with the aid of density functional theory (DFT) at B3LYP/6‐31G (d,p) basis set. B3LYP with the conjunction of 6‐31G(d,p) has been used to gain optimized geometries of these compounds. Different key parameters have been performed to analyze the structural‐property relationship, stability, reactivity, charge transferability, and NLO response of these novel compounds. Electronic properties including frontier molecular orbitals (FMOs) alignment, natural bond orbital (NBO) analysis, spectroscopic fourier‐transform infrared spectroscopy (FT‐IR), and NLO properties were calculated using B3LYP/6‐31G(d,p) and M06‐2X/6‐31G(d,p) basis sets. Natural bonding orbital analysis confirmed the successful electron transferability between donor moiety and acceptor moiety. The molecular electrostatic potential analysis unveils the intramolecular hydrogen bonding along with different reactive sites in these compounds 1–16. Global indices of reactivity were analyzed using energies of frontier molecular orbitals of compounds 1–16, which suggested that these compounds are chemically hard and stable compounds. Absorption maxima of all compounds were estimated with aid of time‐dependent DFT at B3LYP/6‐31G(d,p) basis set which disclosed the best agreement between experimental and DFT‐based recorded spectra. FT‐IR analysis (at B3LYP/6‐31G(d,p)) confirmed different modes of vibration in all the title compounds and also exhibit a concrete relation with experimentally recorded IR spectrums. Moreover, all the compounds (1–16) show good NLO response. NLO responses of 1–16 compounds were computed at the same level of B3LYP/6‐31G (d,p), which is found to be greater than the standard molecule. All these analyses suggest that 1–16 benzene sulfonamides compounds are found to be suitable candidates for biological and NLO applications.

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Enhancement in the Photovoltaic Properties of Hole Transport Materials by End‐Capped Donor Modifications for Solar Cell Applications

Cited by 52 publications

References 51 publications

Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

DFT Based Modeling of Asymmetric Non-Fullerene Acceptors for High-Performance Organic Solar Cell

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

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