Javed Iqbal

• PhD , Jilin University China. Postdoc Umea University Sweden. Associate Professor University of Bahrain
• Professor (Associate) at University of Agriculture Faisalabad

Small organic molecules with promising optoelectronic properties have been widely adopted in organic solar cells (OSCs) due to their straightforward synthesis, purification, and well‐defined structures. In this work, five quinoxaline‐based small molecules (TQA1–TQA5) are designed and theoretically investigated as potential donors in OSCs. Density f...

This study investigates sensing capabilities of C6N8 (carbon nitride) for the detection of harmful gases, specifically phosgene (COCl2) and thionyl chloride (SOCl2). Utilizing quantum simulation techniques, we perform Density Functional Theory (DFT) to evaluate Frontier Molecular Orbitals (FMO), natural bond orbitals (NBO), Quantum Theory of Atoms...

Perovskite solar cells (PSCs) possess high potential to generate electricity. As, hole transport material (HTM) is the main factor of concern so, in current study, with the purpose of improving power efficiency ratio of PSCs, a series of five novel molecules, namely DTP1, DTP2, DTP3, DTP4 and DTP5 have been created computationally by structural mod...

In the present work, density functional theory (DFT) and molecular dynamics (MD) simulations were employed to explore the interaction between Hesperetin (HST), an anticancer drug, and 2D graphitic carbon nitride (GRP) nanocarrier designed for targeted drug delivery. The B3LYP/B3LYP‐D3 functionals and the 6‐31G (d,p) basis set were used for DFT calc...

Zidovudine (AZT) is an effective inhibitor of HIV-1 replication and the first therapeutically successful treatment of AIDS and AIDS-related diseases. In this work, we used density functional theory (DFT) at B3LYP/6-31G (d, p) level to analyze graphene (G) and doped graphene nanostructures, such as zinc-doped graphene (ZG) and boron-doped graphene (...

PDI-Imidazole and PDI-Imidazole combined with OLi3 (OLi3@PDI-Imidazole) were the two types of materials that we examined in this study to see how light behaved in each of the complex. To explore this, we employed the three different method such as rB3LYP/6–31G(d, p) DFT, CAM-B3LYP and WB97XD. The impact of PDI-Imidazole and OLi3@PDI-Imidazole geome...

Future energy resources are being developed using clean and renewable energies since these sources offer environmentally friendly and sustainable choices to traditional sources like fossil fuels. Among various renewable energy sources, solar energy is becoming increasingly efficient with advancements in organic photovoltaic systems. Organic semicon...

This study highlights the non‐covalent interactions between corner‐functionalized derivatives of borophene and polyaniline. The study investigates B36, its derivatives having functional groups at all the six corners of outermost rim boron atoms i. e., B36‐H, B36‐OH, B36‐COOH, B36‐NH2 as well as five singly doped composites with polyaniline coded as...

The area of OPVs is attracting considerable attention in the quest for sustainable energy solutions due to their low-cost, tunable properties and diverse functionality. In this study, we have designed a series of seven indophenine-based molecules (IDA1–IDA7) for OSCs to fulfill the imminent energy requirements. This work uses the DFT approach to ex...

This quantum mechanical approach recommends push–pull molecular engineering to fabricate hole‐transporting materials (HTMs) for photovoltaic cells. It integrates acceptor moieties via thiophene to fluorene core, resulting in five novel HTMs (SFD‐1 to SFD‐5). The results exhibit that derivative HTMs show excellent coherence in excitation, dispersion...

Graphitic carbon nitride (g-C3N4) has emerged as a promising eco-friendly material for catalysis and sensing applications due to their unique properties. However, limitations like low specific surface area, insufficient light absorption, and poor conductivity hinder their broader usability. Elemental doping has been established as an effective appr...

Photovoltaic materials, especially perovskite solar cells (PSCs) are promising candidates for rising global energy demands. Here, five phenothiazine-based hole-transporting materials (AZOM1, AZOM2, AZOM3, AZOM4, and AZOM5) are designed by Schiff base chemistry with A-π-D-π-A framework for PSCs. We executed density functional theory calculations to...

Perovskite solar cells having straightforward design, affordable manufacturing process, and good photovoltaic performance are hot topics nowadays. In this study the designing of four small donor molecules (DM-1–DM-4) by replacing the four-sided methoxy groups of DM-R with different thiophene spacer acceptor moieties. The selected DFT basis set B3LY...

In this comprehensive study, we explore into the nonlinear optical (NLO) properties of graphyne (GRY) and its compounds decorated with a super salt (OLi3BeF3), namely GRY@SS1, and GRY@SS2) using the rB3LYP/6−31G(d,p) DFT method. Our findings reveal a substantial enhancement in the electron transfer properties of decorated compounds compared to the...

All‐small‐molecule organic solar cells (ASM‐OSCs) offer advantages like well‐defined molecular structures and excellent reproducibility. However, lower photovoltaic efficiencies hinder their adoption due to limitations in designing small molecular electron donors (SMEDs) with optimal energy levels, light absorption, and optoelectronic properties. T...

Perovskite solar cells (PSCs) have got great attention from researchers due to their superior photovoltaic properties, high efficiency, and low cost. In this study, bithiophene dispiro-oxepine based five hole-transporting materials (DDOF1, DDOF2, DDOF3, DDOF4, and DDOF5) are designed by the substitution of end-capped acceptors via thiophene-based b...

In this research, two-dimensional nanocarriers are employed to deliver zidovudine (AZT) in HIV treatment by using DFT calculations. Due to their outstanding biological compatibility and least cytotoxicity, two-dimensional nanomaterials, especially graphitic carbon nitride (g-C3N4), have gained attention as nanocarriers to improve the effectiveness...

Molecular engineering of hole transport materials (HTMs) with suitable band alignment, robust hole mobility, and processability is crucial for the development of efficient perovskite solar cells (PSCs). In this study, we present a highly functional D-π-A type push-pull approach for rational designing of seven small organic molecule pyrrole-based HT...

The current investigation describes the synthesis of four novel methylene blue (MB) salts of benzene sulfonate derivatives, featuring bulky anionic groups. The process involves treating chloride salt of MB with sodium salts of 4‐aminobenzene sulfonate, 4‐styrenebenzene sulfonate, 3,7‐naphthalene disulfonate, and anthraquinone‐1,5‐naphthalene disulf...

This article aims to design the selective alkaline doped Crown ether (15CR5) based molecules with improved NLO properties in relation to reference molecule by employing DFT approaches.

Density functional theory was used to conduct a theoretical analysis of super salt doped on borophene. With the LanL2DZ basis set, which is appropriate for metal atoms, the B3LYP technique was used. Numerous analyses were used to characterize the structural properties, such as molecular geometry, frontier molecular orbital, non-covalent interaction...

Carbon nitride (C <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">6</sub> N <sub xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">8</sub> ) is a unique two-dimensional porous material with remarkable electronic and chemical properties. In this study, we explored...

Herein, carbon nitride C6N8 was investigated as a potential detector of noxious gases specifically, nitrous oxide (N2O), dinitrogen tri-oxide (N2O3), dinitrogen tetra-oxide (N2O4), and dinitrogen penta-oxide. (N2O5). Various analyses and techniques were employed to evaluate the sensing capability, including adsorption energy, symmetry adopted pertu...

Perovskite solar cells have higher efficiency and low cost as compared to other available commercial solar cells however due to large advantages it is not available commercially because it has very low stability which is nearly equal to one year. So to enhance the stability, different types of Cs-based optimized hybrid nanocomposites are used. Sol–...

Photovoltaic (PV) materials, especially organic and perovskite solar cells are effective candidates for meeting the rising global energy demand. Herein, we have designed indolo[3,2-b]indole-based six molecules (IDF1–IDF6) as hole-transporting materials (HTMs) for perovskite solar cells (PSCs) and donor materials for organic solar cells (OSCs). The...

Fused heterocyclic core-based molecules have high-performing advantages; however, non-fused heterocyclic materials deserve to be studied because of their facile synthetic routes and tunability in optoelectronic properties. In this work, we reported five molecules, namely, D1, D2, D3, D4, and D5 containing imidazolyl–thienyl–imidazolyl-based core, a...

In this study, cerium nitrate hexahydrate was used as a precursor to create nanocrystalline ceria nanoparticles, which were then created utilizing a simple and economical sol-gel method by adjusting the pH of the reactants between 6 and 12. Under direct sun radiation, wastewater containing methyl orange (MO) was photodegraded using the produced CeO...

In this study, cerium nitrate hexahydrate was used as a precursor to create nanocrystalline ceria nanoparticles, which were then created utilizing a simple and economical sol-gel method by adjusting the pH of the reactants between 6 and 12. Under direct sun radiation, wastewater containing methyl orange (MO) was photodegraded using the produced CeO...

A series of thiophene bridged donor molecules (Pph-M1 to Pph-M5) have been developed by adapting the end capped alteration strategy. Five different acceptor groups have been substituted using thiophene as a bridging group. The designed geometries have been optimized and various analysis have been performed using CAM-B3LYP 631-G (d, p) method. Optic...

Carbon nitride (C6N8) is explored as an adsorption material for harmful industrial gases such as carbon monoxide (CO) and carbon dioxide (CO2). The complexation of CO and CO2 with C6N8 (analyte@C6N8) is deeply studied by the analyses of interaction energy (IE), frontier molecular orbital (FMO), non-covalent interactions (NCI), natural bond orbital...

In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A–D–A type) molecule, it is the aim to improve the photovoltaic characteristics of organic solar cells (OSCs). After π-spacer insertion into the reference molecule (DF-R), six new molecules (DF-M1 to DF-M6) were designe...

Improving the open circuit voltage is a major challenge for enhancing the overall efficiency of organic solar cells. Current work has concentrated on improving open-circuit voltage by designing new molecular frameworks from an INPIC molecule having a conjugated fused core. We modulated the structure by changing the terminal groups of the reference...

Computational studies on the relationship between the molecular structures and properties of hole‐transporting materials (HTMs) are an effective way to find promising HTMs for high‐performance perovskite solar cells (PSCs). Herein, a series of carbazole‐based five HTMs with diphenyl pyridine‐based side arms (namely CDPC, CDPP, CDPI, CDPT, and CDPM)...

The problem of low efficiency of organic solar cells can be solved by improving the charge mobility and open circuit voltage of these cells. The current research aims to present the role of π-linkers, having extended conjugation, between the donor and acceptor moieties of indacenodithiophene core-based A-π-D-π-A type SJ-IC molecule to improve the p...

The computational simulations of nonlinear optical (NLO) characteristics of silver (Ag) and alkaline earth metals (Be, Mg, and Ca) doped 15-crown-5 (15C5) complexes are the focus of this research. By accurately grabbing hypothetical computations, DFT and TD-DFT approached in-depth characterization of M(Ag@15C5) where (M = Be, Mg, and Ca) is achieve...

In this study, four hole-transporting materials (JY-M1, JY-M2, JY-M3, and JY-M4) are designed by modifying benzothiadiazole-based core with diphenylamine-based carbazole via acceptors through thiophene linkers. The designed molecules exhibited deeper HOMO energy with smaller energy gaps than the reference JY molecule which enhance their hole mobili...

Traditionally, nanocones as a drug delivery material allow controlled drug delivery close to the target area while reducing the toxicity and generic accumulation associated with traditional intravenous injection methods. In the current study, density functional theory (DFT) is employed to investigate the therapeutic potential of carbon nanocone oxi...

Small organic molecules with interesting optical and electrochemical properties find applications as organic luminescent materials. In this work, we report the synthesis of novel chalcones with D-A-D and D-A-D-A architecture, followed by their optical, electrochemical, and computational studies. The absorption band of these compounds occurs at 360-...

Organic solar cells (OSCs) have grabbed the attention of researchers due to good power conversion efficiency, low cost, and ability to compensate for light deficit. The aim of the present research work is to increase the efficiency of previously synthesized reference (R) molecule 2,2′‐((2Z,2′Z)‐(((4,4′‐dimethyl‐[2,2′‐bithiazole]‐5,5′‐diyl)bis(4‐(2‐...

Hole transport materials (HTMs) with suitable band alignment, robust charge mobility, and processability are highly desirable for the development of efficient perovskite solar cells. In this study, we determined the first principles-based structural, electrochemical, photophysical, stability, solubility, and charge transfer characteristics of five...

In this study, we present the design of five new hole-transporting materials (ZM1, ZM2, ZM3, ZM4, and ZM5) based on dimethylfluorene through end-capped acceptors via thiophene linkers. We aimed to enhance the photovoltaic properties of hole-transporting materials (HTMs) for potential use in high-efficiency perovskite solar cells (PSCs). We employed...

Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. Five novel small molecules (PCLM1−PCLM5) retai...

Organic solar cells are green and cost-effective alternatives to fulfill the energy requirements of conventional energy sources. They have grabbed the attention of the research community owing to their good power conversion efficiency. The aim of present research work was to increase the efficiency of previously synthesised reference (R) molecule....

Non-fullerene small molecules must absorb in a broader wavelength range for achieving high efficiencies. This work presents seven indacenodithiophene core-based acceptor molecules (SJA1-SJA7) designed by structurally tailoring the pre-existed SJ-IC molecule. Detailed studies of these newly designed molecules were carried out to analyze the stabiliz...

In this study, a series of eight non-fused rings-based semiconducting acceptors (AR1-AR8) were computationally developed by making modifications to the parent molecule (PTICO). In this study, a DFT analysis was conducted at an accurately chosen level of theory to gather a comprehensive inventory of the optoelectronic characteristics of AR1-AR8 and...

The Fe(III), Ni(II) and Zn(II) salts were treated with MB+ to obtain metal complexes MB[FeCl4], (MB)2[NiCl4], MB(ClO4) and to explore the coordination behavior of the organic cation. Crystals were grown by soft grinding and solution techniques. The resultant compounds were fully characterized by UV-visible spectroscopy, TGA, single crystal and powd...

The Fe(III), Ni(II) and Zn(II) salts were treated with MB⁺ to obtain metal complexes MB[FeCl4], (MB)2[NiCl4], MB(ClO4) and to explore the coordination behavior of the organic cation. Crystals were grown by soft grinding and solution techniques. The resultant compounds were fully characterized by UV‐visible spectroscopy, TGA, single crystal and powd...

In the present work, the drug-loading efficacy of graphyne (GYN) for doxorubicin (DOX) drug is investigated for the first time by using density functional theory (DFT). Doxorubicin drug is effective in the cure of numerous types of cancer including bone cancer, gastric, thyroid, bladder, ovarian, breast, and soft tissue cancer. Doxorubicin drug pre...

To investigate the characteristics of certain materials, we employed a technique known as density functional theory (DFT). we specifically employed the parameters rB3LYP/631G (d,p). Undwestanding how these materials operate in terms of their non-linear optical characteristics and their relationship to light was our aim. Boron Nitride (BN) cage and...

This study proposes a push-pull molecular engineering strategy to design highly functional hole transport materials (HTMs) for perovskite solar cells (PSCs). The strategy involves introducing acceptor-anchor groups via benzene spacer to the versatile carbazole core containing dimethoxytriphenylamine side groups, resulting in a series of nine newly...

In this study, a tertiary composite of graphitic carbon nitride (GCN) with copper and manganese is utilized for photocatalytic degradation to add to efforts for tackling environmental pollution problems. The photocatalytic efficiency of GCN is enhanced with the doping of copper and manganese. This composite is prepared using melamine thermal self-c...

The optical and nonlinear optical (NLO) properties of pure boron nitride (BN) and neodymium (Nd) metal-doped BN compounds were investigated in this research work utilizing the rB3LYP/6-31G(d,p) DFT approach. The effects of BN and doped BN complexes on geometries, maximum absorption λ max , vertical ionization energies E VI , binding energies E b ,...

Abstract: In this study, four new organic molecules with different compounds called the π-linkers, embedded between dithieno[3,2-b:2ʹ,3ʹ-d]pyrrole donor core and dicyanoindanone end-capped acceptor molecules were theoretically designed and analyzed to be proposed as the new asymmetric small molecule acceptors (SMAs) with the highest power conversio...

In this study, nine new electron rich compounds are presented, and their electronic, geometrical, and nonlinear optical (NLO) characteristics have been investigated by using the Density functional theory. The basic design principle of these compounds is placing alkaline earth metal (AEM) inside and alkali metal (AM) outside the hexaammine complexan...

This study aimed to explore the potential of Host-Guest coupling with Nanocarrier graphyne (GPH) to enhance the bioavailability of the drug 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (LUM) for brain tumor therapy. The electronic, geometric, and excited-state properties of GPH, LUM, and the graphyne@1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea-com...

Context: For the advancement in fields of organic and perovskite solar cells, various techniques of structural alterations are being employed on previously reported chromophores. This way, molecules with all the properties desired for better performance of solar cells can be achieved. In this regard, theoretical modeling of chromophores has gained...

The current quantum-based research focuses on the eutectic mixtures formulated by combining hydrogen bond donors (malic acid, tartaric acid, oxalic acid, ethylene glycol, and glycerol) and acceptor (choline chloride) molecules. Choline chloride (ChCl) is used as a hydrogen bond acceptor (HBA) having specified mole ratios with hydrogen bond donors (...

Organic solar cells (OSCs) are capturing huge interest because of their numerous benefits, which include transparency, flexibility, and solution processability. In current project, five new donor molecules (J1-J5) were designed by employing the strategy of end capped alteration of the acceptor moieties on the two sides of the reference molecule. Th...

This study focuses on the creation of 5 small donor molecules (A102W1-A102W5) by substituting the one-sided methoxy group of model (A102R) with different thiophene bridged acceptor moieties. B3LYP/6-31**G (d,p) model has been employed for computational analysis. The best miscibility was found for A102W3 in dichloromethane (DCM) solvent, where its λ...

In the current study, a hybrid computational approach consisting of different computational methods to explore the molecular electronic structures, bioactivity and therapeutic potential of piperidine compounds against SARS-CoV-2. The quantum chemical methods are used to study electronic structures of designed derivatives, molecular docking methods...

In this study, a series of highly efficient organic hole-transporting materials (HTMs) were designed using Schiff base chemistry by modifying a phenothiazine-based core with triphenylamine through end-capped acceptor engineering via thiophene linkers. The designed HTMs (AZO1-AZO5) exhibited superior planarity and greater attractive forces, making t...

It is now of vital importance to use non-fullerene small molecules with B–N integrated conjugate systems in solar cells. Contrary to carbon analogues, conjugate systems with B–N covalent bonds have special qualities that promise to advance solar cell optoelectronics, including broad optical absorption, low bandgaps, and high packing order. In four...

Among the blended components of a photoactive layer in organic photovoltaic (OPV) cells, the acceptor is of high importance. This importance is attributed to its increased ability to withdraw electrons toward itself for their effective transport toward the respective electrode. In this research work, seven new non-fullerene acceptors were designed...

Non-fused ring-based OSCs are an excellent choice, which is attributed to their low cost and flexibility in applications. However, developing efficient and stable non-fused ring-based OSCs is still a big challenge. In this work, with the intent to increase V oc for enhanced performance, seven new molecules derived from a pre-existing A-D-A type A3T...

Perovskite solar cells (PSCs) have received a lot of interest recently due to their high efficiency, affordable manufacture, and band gap turn capacity. Reports on PSCs efficiency rose dramatically from its initial value of 3.8% in 2009 to 24% in 2022. The absence of suitable materials for hole transportation is a significant barrier to further imp...

In the current study, the drug loading ability of graphyne (GY) for the amiodarone (AMD) drug is investigated for the first time. The efficacy of GY as a carrier for amiodarone (a cardiovascular drug) is evaluated by calculating its electronic, energetic, optimized, and excited state properties with help of the density functional theory (DFT). The...