Muhammad Bilal Ahmed Siddique

Bio: Muhammad Bilal Ahmed Siddique is an academic researcher from Shandong University. The author has contributed to research in topics: Organic solar cell & Acceptor. The author has an hindex of 5, co-authored 10 publications receiving 115 citations. Previous affiliations of Muhammad Bilal Ahmed Siddique include Government College University, Faisalabad.

Efficient tuning of zinc phthalocyanine-based dyes for dye-sensitized solar cells: a detailed DFT study

Abstract: The growing energy demand speed up the designing of competent photovoltaic materials. Herein, five zinc phthalocyanine-based donor materials T1–T5 are designed by substituting various groups (isopropoxy, cyano, fluoro, methoxycarbonyl, and dicyanomethyl) around zinc phthalocyanine. B3LYP/6-31G (d,p) level density functional theory (DFT) was used to investigate the optoelectronic properties of five zinc phthalocyanine-based dyes T1–T5 for dye-sensitized solar cells. The designed molecule T1 shows maximum absorption wavelength (λmax) in the absorption spectrum at 708.89 and 751.88 nm both in gaseous state and in THF (tetrahydrofuran) solvent. The Eg value of T1 (1.86 eV) is less than reference R, indicating a greater charge transfer rate for T1 among the molecules. The values of open-circuit voltages achieved with acceptor polymer PC71BM are higher than R except for T1 and are 0.69 V, 1.95 V, 1.20 V, 1.44 V, and 1.84 V for T1, T2, T3, T4, and T5, respectively. The lower the reorganization energy, the higher the charge transfer for T1 due to its lower hole mobility (0.06297 eV) than R. Thus, the designed T1–T5 molecules are expected to exhibit superior performance in dye-sensitized solar cells.

Revisiting the role of renewable and non-renewable energy consumption on Turkey’s ecological footprint: Evidence from Quantile ARDL approach

Abstract: The current study re-investigates the impact of renewable and non-renewable energy consumption on Turkey’s ecological footprint. This study applies Quantile Autoregressive Lagged (QARDL) approach for the period of 1965Q1-2017Q4. We further apply Granger-causality in Quantiles to check the causal relationship among the variables. The results of QARDL show that error correction parameter is statistically significant with the expected negative sign for all quantiles which confirm an existence of significant reversion to the long-term equilibrium connection between the related variables and ecological footprint in Turkey. In particular, the outcomes suggested that renewable energy decrease ecological footprint in long-run on each quantile. However, the results of economic growth and non-renewable energy impact positively to ecological footprint in long-short run period at all quantiles. Finally, we tested the Environmental Kuznets Curve (EKC) hypothesis and the results of QARDL confirmed the EKC in Turkey. Furthermore, the findings of causal investigation from Granger-causality in quantiles evident the presence of a bi-directional causal relationship between renewable energy consumption, energy consumption and economic growth with ecological footprint in the Turkish economy.

Genesis of Pure Se(0) Nano- and Micro- structures in Wastewater

Abstract: Advanced materials are essential to the quality of modern day life, but the synthesis of these compounds is often inefficient in terms of energy, time and resources; especially when considering the hydrothermal batch methods used to prepare many such compounds – often requiring week-long reaction times with variable yields and product quality. In contrast, Continuous flow synthesis (CFS) provides a more readily scalable means for the efficient, effective and reproducible synthesis of inorganic compounds. This publication demonstrates the novel CFS of several metal ammonium phosphates and compare the effect of synthesis route on particle size, size distribution, and crystallinity.

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

Abstract: Perovskite solar cells have gained immense interest from researchers owing to their good photophysical properties, low-cost production, and high power conversion efficiencies. Hole transport materials (HTMs) play a dominant role in enhancing the power conversion efficiencies (PCEs) and long diffusion length of holes and electrons in perovskite solar cells. In hole transport materials, modification of π-linkers has proved to be an efficient approach for enhancing the overall PCE of perovskite solar cells. In this work, π-linker modification of a recently synthesized H-Bi molecule (R) is achieved with novel π-linkers. After structural modifications, ten novel HTMs (HB1-HB10) with a D-π-D backbone are obtained. The structure-property relationship, and optoelectronic and photovoltaic characteristics of these newly 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. All the designed molecules exhibit narrow HOMO-LUMO energy gaps (Eg =2.82-2.99 eV) compared with the R molecule (Eg =3.05 eV). The designed molecules express redshifting in their absorption spectra with low values of excitation energy, which in return offer high power conversion efficiencies. Further, density of states and molecular electrostatic potential analysis is performed to locate the different charge sites in the molecules. The reorganizational energies of holes and electrons are found to have good values, suggesting that these novel 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) offer high current charge density. Finally, complex study of HB9:PC61 BM is also undertaken to understand the charge transfer between the molecules of the complex. The results of all analyses advocate that these novel designed HTMs are promising candidates for the construction of future high-performance perovskite solar cells.

Efficient designing of triphenylamine-based hole transport materials with outstanding photovoltaic characteristics for organic solar cells

Abstract: Hole transport materials (HTMs), especially dopant-free hole transport materials, are getting attention in enhancing the power conversion efficiencies and stabilities of organic solar cells (OSCs). Herein, we have designed efficient dopant-free HTMs (DM1–DM5) from an outstanding synthetic DFM molecule (having 20.6% PCE). Photo-physical, photovoltaic, optoelectronic and structural-property relationship of newly designed molecules are extensively studied and compared with DFM (R). Density functional theory (DFT) and time-dependent-density functional theory (TD-DFT) have been employed to investigate the alignment of frontier molecular orbitals (FMOs), optical properties, density of states along with transition density matrix, binding and excitation energy, reorganizational energies and for open-circuit voltages of all newly designed molecules. Red-shifting in absorption spectrum offers high power conversion efficiencies, and our tailored molecules exhibit red-shifting in absorption spectrum (λmax = 391–429 nm) as compared to R (λmax = 396 nm). In addition, our all designed molecules expressed better hole transport ability (λh = 0.0056–0.0089 eV) as compared to R (λh = 0.0101 eV). Similarly, DM1–DM5 disclosed narrow HOMO–LUMO energy gap which causes maximum charge transfer from excited HOMO to excited LUMO. The theoretical study of DM3/PC61BM and DM3/Y6 complexes is also performed in order to understand the shifting of charge between donor and acceptor molecules. Results of all analysis clearly show the efficient designing of dopant-free (DM1–DM5) molecules and their possible potential to fabricate a high performance and stable organic solar cells devices. Therefore, the theoretical proposed molecules are recommended to experimentalists for future highly efficient organic solar cells.

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. Geometries of these clusters are optimized with the well-calibrated Minnesota functional M06-2X. The adsorption energies calculated at the M06-2X/LANL2DZ level show better agreement with those calculated from MP2/ANO-RCC-VDZP. Two different representative models for graphene, coronene and hexabenzocoronene, are used. The adsorption energies analysis reveals that the interaction energies increase with the size of the adsorbed cluster. However, for Pdn/hexabenzocoronene, the interaction energies show a sudden drop at Pd8/hexabenzocoronene. The difference in behavior between the interaction energies of Pdn/hexabenzocoronene and Pdn/coronene is attributed to the edge effect present in coronene. The electronic properties, including highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO), Fermi level, molecular electrostatic potential (MEP), dipole moment, vertical ionization potential (VIP), vertical electron affinity (VEA), chemical hardness (η), softness (S) and chemical potential (μ) are studied. The VIP and VEA reveal that Pdn/coronene clusters are stable in nature with the least reactivity. The HOMO–LUMO energy gaps are reduced with the increase in cluster size. The electronic properties show irregular trends, where the most favorable electronic properties are obtained for Pd7/coronene and Pd10/coronene.