Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO<sub>2</sub>

Hussain, Shahid; Chatha, Shahzad Ali Shahid; Hussain, Abdullah Ijaz; Hussain, Riaz; Mehboob, Muhammad Yasir; Muhammad, Shabbir; Ahmad, Zaheer; Ayub, Khurshid

doi:10.1155/2020/2629596

Cited by 56 publications

(40 citation statements)

References 45 publications

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“…[31][32][33][34] Alignment of frontier molecular orbitals, that is, the highest occupiedm olecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), is very important in terms of the charges hifting and reactivity of am olecule. [35][36][37] The optimized geometries and distribution of frontier molecular orbitals of all studied molecules are presented in Figure 4, leadingt os tabilization of the LUMO of the designed molecules. The decreasing trend of LUMO energy orbital values is: R > HB4 > HB2 > HB5 > HB3 > HB6 > HB7 > HB8 > HB10 > HB1 = HB9.F rom this trend it is observedt hat the designed molecules have stabilized LUMO energy levels owing to their efficient p-linkers.…”

Section: Study Of Molecular Orbitalsmentioning

confidence: 99%

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Janjua

2021

Chemistry A European J

116

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Perovskite solar cells have gained immense interest from researchers owing to their good photophysical properties, low-costp roduction,a nd high powerc onversion efficiencies. Hole transport materials (HTMs) play ad ominant role in enhancing the powerc onversion efficiencies (PCEs) and long diffusion length of holes and electrons in perovskite solar cells. In hole transportm aterials, modification of p-linkers has proved to be an efficient approach fore nhancing the overall PCE of perovskite solar cells. In this work, plinker modification of ar ecently synthesized HÀBi molecule (R)i sa chieved with novel p-linkers. After structural modifications, ten novel HTMs (HB1-HB10)w ith aD ÀpÀDb ackbone are obtained. The structure-propertyr elationship, ando ptoelectronic and photovoltaic characteristics of thesen ewly designed hole transport materials are examined comprehensively and compared with reference molecules. In addition, different geometric parameters are also examined with the assistance of density functional theory (DFT) and time-dependent DFT.A ll the designed molecules exhibit narrow HOMO-LUMO energy gaps (E g = 2.82-2.99 eV) compared with the R molecule (E g = 3.05 eV). The designed molecules express redshifting in their absorption spectra with low valueso fe xcitation energy, which in return offer high power conversion efficiencies. Further, density of states and molecular electrostatic potential analysis is performed to locate the differentc harge sites in the molecules. The reorganizational energies of holes and electrons are found to have good values, suggesting that thesen ovel designed molecules are efficient hole transport materials for perovskite solar cells. In addition, the low binding energy values of the designed molecules (compared with R)o ffer high current charged ensity.F inally,c omplex study of HB9:PC 61 BM is also undertaken to understand the charget ransfer between the molecules of the complex.T he resultso fa ll analyses advocate that these novel designed HTMs are promising candidates for the constructiono ffuture high-performance perovskite solarcells.

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Section: Study Of Molecular Orbitalsmentioning

confidence: 99%

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Janjua

2021

Chemistry A European J

116

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“…To support the FMO, DOS analysis is performed at DFT/MP1PW91/6-31G(d,p). [38,39] DOS helps to demonstrate the facts discussed in FMO diagrams. It is evident from Figure 5 that HOMO density spreads significantly on the core unit and slightly on the acceptor group, but LUMO is only present on acceptor end-capped moiety (in the case of R).…”

Section: Data Inmentioning

confidence: 99%

Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

Khan

Mehboob

Hussain

et al. 2020

Int J of Quantum Chemistry

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The development of organic electron acceptor materials is one of the key factors for realizing high-performance organic solar cells (OSCs). Nonfullerene electron acceptors, compared to traditional fullerene acceptor materials, have gained much impetus owing to their better optoelectronic tunabilities and lower cost, as well as higher stability. Therefore, 5 three-dimensional (3D) cross-shaped acceptor materials having a spirobifullerene core flanked with 2,1,3-benzothiadiazole are designed from a recently synthesized highly efficient acceptor molecule SF(BR) 4 and are investigated in detail with regard to their use as acceptor molecules in OSCs. The density functional theory (DFT) and time-dependent DFT (TDDFT) calculations have been performed for the estimation of frontier molecular orbital (FMO) analysis, density of states analysis, reorganization energies of electron and hole, dipole moment, opencircuit voltage, photo-physical characteristics, and transition density matrix analysis. In addition, the structure-property relationship is studied, and the influence of end-capped acceptor modifications on photovoltaic, photo-physical, and electronic properties of newly selected molecules (H1-H5) is calculated and compared with reference (R) acceptor molecule SF(BR) 4. The structural tailoring at terminals was found to effectively tune the FMO band gap, energy levels, absorption spectra, open-circuit voltage, reorganization energy, and binding energy value in selected molecules H1 to H5. The 3D cross-shaped molecules H1 to H5 suppress the intermolecular aggregation in PTB7-Th blend, which leads to high efficiency of acceptor material H1 to H5 in OSCs. Consequently, better optoelectronic properties are achieved from designed molecules H1 to H5. It is proposed that the conceptualized molecules are superior than highly efficient spirobifullerene core-based SF(BR) 4 acceptor molecules and, thus, are recommended to experiments for future developments of highly efficient solar cells.

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“…Density of states (DOS) analysis has been done to unveil the position of frontier molecule orbitals 17,18,26,[29][30][31][32][33][34] . This analysis is also useful for locating the HOMO and LUMO densities on a molecule.…”

Section: Density Of States Analysismentioning

confidence: 99%

Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

Mehboob

Adnan

Hussain

et al. 2021

Preprint

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Currently, organic solar cells (OSCs) with non-fullerene electron acceptors offer the highest efficiencies among all reported OSCs. To further improve the efficiencies and stabilities of fullerene-free organic solar cells, end-capped acceptor variations is built with strong electron withdrawing groups. In this report, we have theoretically calculated five new butterfly-shaped fullerene-free acceptors (FD1-FD6) by making end-capped modifications on reference molecule (R) with the purpose to study the improvement in photophysical, opto-electronic, and photo-voltaic properties of newly designed molecules by employing density functional theory (DFT) and time dependent (TD-DFT). Besides, some properties like position of frontier molecular orbitals (FMOs), excitation and binding energy, hole-electron overlap, density of states, overlap density of states, molecular electrostatic potential, open circuit voltage, transition density matrix, and reorganizational energy of electron and hole are also considered and associated with experimentally synthesized reference compound. All calculated molecules displayed a good red-shifting with high charge mobility of electrons among low binding and excitation energies as opposed to reference molecule. Furthermore, all designed molecules (FD1-FD6) and the reference R shows narrow band-gap along-with great charge shifting capability. This theoretical framework proves that end-capped acceptors variation is a modest and effective strategy to accomplish the desirable opto-electronic properties. Therefore, FD1-FD6 are suggested to experimentalist for out-looking future developments to fabricate highly efficient solar cells devices.

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Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂

Cited by 56 publications

References 45 publications

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

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Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO2

Cited by 56 publications

References 45 publications

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

How Does Bridging Core Modification Alter the Photovoltaic Characteristics of Triphenylamine‐Based Hole Transport Materials? Theoretical Understanding and Prediction

Designing spirobifullerene core based three‐dimensional cross shape acceptor materials with promising photovoltaic properties for high‐efficiency organic solar cells

Efficient Molecular Modelling of Butterfly-Shaped Hole Transport Materials With Remarkable Photovoltaic Properties For High-Performance Organic Solar Cells

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Zinc-Doped Boron Phosphide Nanocluster as Efficient Sensor for SO₂