Density functional theory study of palladium cluster adsorption on a graphene support

Hussain, Riaz; Saeed, Muhammad; Mehboob, Muhammad Yasir; Khan, Saif Ullah; Khan, Muhammad Usman; Adnan, Muhammad; Ahmed, Mahmood; Iqbal, Javed; Ayub, Khurshid

doi:10.1039/d0ra01059f

Cited by 100 publications

(47 citation statements)

References 57 publications

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“…In this report all calculations are performed by using Gaussian 09, Revision D. 01 software package and results are visualized through Gauss View 5.0 program . Initially, the reference R molecule is geometrically optimized on four different functionalities like B3LYP , ωB97XD , MPW1PW91 and CAM‐B3LYP with 6–31G (d,p) level of DFT . Time‐dependent density functional theory calculations are also performed for reference R at the same above‐mentioned functionalities with the same basis set for stimulating absorption spectra.…”

Section: Resultsmentioning

confidence: 99%

“…[54] Initially, the reference R molecule is geometrically optimized on four different functionalities like B3LYP, [55] ωB97XD, [56] MPW1PW91 [57] and CAM-B3LYP [58] with 6-31G (d,p) level of DFT. [37,[59][60][61][62][63][64][65][66][67][68][69][70] Time-dependent density functional theory calculations are also performed for reference R at the same above-mentioned functionalities with the same basis set for stimulating absorption spectra. The calculated l max for R on four above mentioned functionalities with the same basis set in solvent phase is 404.54, 333.94, 391.41 and 337.80 nm while in the gas phase is 397.02, 329.32, 384.16 and 332.73 nm respectively.…”

Section: Computational Detailmentioning

confidence: 99%

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Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

et al. 2020

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The increasing demand for energy expedited the development of efficient photovoltaic materials. Herein, four triphenylamine based push pull donor materials (D1-D4) have been designed. The optical, electronic, photophysical properties and excited state energy of D1-D4 have been investigated theoretically through DFT calculations at B3LYP/6-31G (d,p) level of theory and compared with reference molecule R. The theoretical study of the designed molecules (D1-D4) and reference molecule R with TDÀ B3LYP/6-31G (d,p) level of theory was carried out both in gaseous and solvent (Chloroform/CPCM) phase to investigate their excited state properties. All the designed molecules D1-D4 exhibited broad and intense absorption peaks in the visible spectrum from 300 nm to 450 nm range with narrow HOMO-LUMO energy gaps as compared to reference R. The dipole moment of designed molecules D1-D4 are higher than reference molecule R in both gas and solvent phase which may help to enhance the photovoltaic stability of organic solar cells devices. The open-circuit voltages V oc of designed molecules, D1-D4 and the reference molecule R compared to PCBM are 0.71 V, 0.66 V, 0.54 V, 0.63 V, and 0.63 V, respectively. The % ETC for designed molecules insolvent as well as in the gas phase is lower than the reference molecule R which enables them to excite rapidly both in gas and solvent phase respectively. The hole and electron transfer mobilities values indicate that the designed molecules have a better electron and hole transport mobility values as compared to reference molecule R. Furthermore, conceptualized molecules are better and thus are recommended to experimentalists for out-looking future developments of solar cells.

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Section: Resultsmentioning

confidence: 99%

Section: Computational Detailmentioning

confidence: 99%

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

et al. 2020

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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

111

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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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“…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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Density functional theory study of palladium cluster adsorption on a graphene support

Abstract: The geometric, thermodynamic and electronic properties of Pd–graphene nanocomposites are comprehensively studied through quantum mechanical methods.

Cited by 100 publications

References 57 publications

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

Designing Triphenylamine‐Configured Donor Materials with Promising Photovoltaic Properties for Highly Efficient Organic Solar Cells

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

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

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