DFT-based study on the physical and molecular dynamics properties of some E3IO alkaline-metal anti-perovskites for renewable energy applications Rifat Rafiu, Md. Azizur Rahman, Md. Sakib Hasan, Imtiaz Ahamed Apon, Muhammad Kashif, R. Jothi Ramalingam, Hamad Al-Lohedan, Faris Al-Haidar International Journal of Modern Physics B, 2026 In this work, we employ density functional theory (DFT) to systematically investigate the physical, thermodynamic and dynamical properties of E 3 IO (E[Formula: see text] [Formula: see text] [Formula: see text]K, Rb, Cs, Fr) alkali-metal-based anti-perovskites for next-generation renewable-energy and optoelectronic applications. Our results reveal that the E-site cation strongly governs lattice parameters, bandgaps and formation energies, enabling tunable electronic and optical behavior. K 3 IO, with its wider bandgap and high stiffness, shows potential as a stable solar-cell absorber and rigid optoelectronic material, while Rb 3 IO and Cs 3 IO, exhibiting intermediate bandgaps and balanced mechanical properties, are promising for tandem photovoltaics, UV–visible photonic devices and thermal storage. Fr 3 IO, though theoretically informative, highlights the influence of large cations on dielectric and vibrational behavior but is experimentally limited by francium’s radioactivity. Phonon dispersion, molecular dynamics and thermodynamic analyses confirm dynamic and thermal stability across the series, reinforcing their suitability for real-world operating conditions. Collectively, these findings provide a comprehensive framework for designing lead-free anti-perovskites with tailored properties for renewable-energy and optoelectronic devices.
Development of high-performance asymmetric supercapacitors based on MXene and Mn-doped Zn ferrite composites for energy storage applications Irfan Sabir, He Mingxia, Hafeez Anwar, Muhammad I. Masud, Mohammed Aman, Muhammad Kashif Journal of Materiomics, 2026 In this work, Mn x Zn 1- x Fe 2 O 4 (MZF) ferrite and MXene (Ti 3 C 2 T x ) composites were addressed to enhance the electrochemical performance. MXene is a relatively new material belonging to the 2D layered family and is mainly used to enhance the electrochemical features of electrode materials. The incorporation of MZF material acts as a conductive bridge, affecting the structural stability and electrochemical features of Ti 3 C 2 T x MXene. MZF nanoparticles were embedded with Ti 3 C 2 T x MXene to develop a hybrid MXene@MZF 1 electrode composite. The structural formation of composites was investigated using Raman spectroscopy, XRD, SEM, EDX, TEM, and XPS. The electrochemical examination of the prepared composite revealed a significant increase in specific capacitance. The (MXene) 75 (Mn 0.05 Zn 0.95 Fe 2 O 4 ) 25 electrode material was exposed to a gravimetric specific capacitance of 646.9 F/g at a scanning rate of 5 mV/s. Moreover, an asymmetric supercapacitor (ASC) device was constructed, achieving a specific energy of approximately 47 W·h·kg –1 and a power density of 4937.1 W/kg, respectively. An excellent capacitance retention of 128.9% and coulombic efficiency of 99% were observed after 6000 GCD duty cycles. This study confirmed the good stability of the MXene@MZF 1 electrode compound after experimental and theoretical investigations. Therefore, MXene-based MZF 1 electrode materials enhanced electrochemical properties and improved cyclic durability for the ASC device. • Mn x Zn 1- x Fe 2 O 4 and MXene electrodes were synthesized to develop an ASC device. • The MXene@MZF 1 electrode revealed a specific capacitance of 646.9 F/g. • The prepared hybrid electrode material enhanced the electrochemical performance. • MXene-based device exposed a good specific energy of 47 W·h·kg –1 and power 4937.1 W/kg. • ASC device confirmed significant cyclic stability and efficiency after 6000 cycles.
Heterogeneous electron-driven photocatalytic degradation of methylene blue dye using heterojunction SiO2/MoO3 electrospun nanofibers: Synthesis, characterizations and application Sumra Afzal, Safia Hassan, Ahmed N.M. Alahmadi, Muhammad I. Masud, Zahid Imran, Shumaila Karamat, Muhammad Kashif Journal of Water Process Engineering, 2026 This work presents, for the first time, electrospun SiO 2 /MoO 3 nanofibers with optimized band alignment for rapid methylene blue degradation. The structural and optical properties of fabricated nanofibers are characterized using XRD, SEM, XPS, and UV–Vis spectroscopy, confirming their successful fabrication with enhanced stability. Post-catalysis analyses (TGA-DSC, FTIR) confirmed the excellent structural stability of the nanofibers and minimal impact from MB adsorption. The photocatalytic degradation of methylene blue under combined irradiation from a 125 W medium-pressure mercury vapor lamp (UV source) and a 250 W halogen lamp (visible source) was investigated, along with the effects of pH, reaction time, and scavenger presence. The SiO 2 /MoO 3 nanofibers showed a high adsorption rate of 75.6 % and 99.9 % photodegradation within 15 min, following pseudo-second-order kinetics, and had a rate constant of 0.15 g mg −1 min −1 (R 2 = 0.99). Besides that, ANOVA and regression analysis identified irradiation time to be the most significant parameter, followed by pH, which further validated the experimental results. Scavenger tests revealed that hydroxyl radicals (OH • ) were the dominant active species, with superoxide radicals (O 2 -• ) and holes (h + ) playing secondary roles. Moreover, the photocatalyst exhibited 94 % degradation efficiency even after 5th consecutive cycles, illustrating its high stability and reusability. Thus, combining excellent photocatalytic efficacy with nanofibers' structural robustness and recyclability guarantees that SiO 2 /MoO 3 electrospun nanofibers are appropriate alternatives for wastewater remediation. • Synthesis of heterojunctions SiO 2 /MoO 3 nanofibers via electrospinning method. • Photocatalytic degradation of methylene blue (MB) using UV–visible light. • MB Photodegradation follows pseudo-second-order kinetics (R 2 = 0.99). • Hydroxyl radicals as dominant active species for the MB photodegradation.
Synthesis and investigation of zinc-based Ca-doped ferrites composite for high-performance energy storage hybrid devices Irfan Sabir, He Mingxia, Hafeez Anwar, Muhammad I. Masud, Mohammed Aman, Muhammad Kashif Results in Engineering, 2025 • Ca x Zn 1-x Fe 2 O 4 nanocrystals synthesized by chemical co-precipitation method. • An asymmetric hybrid device was assembled with CaZF 3 electrode material. • Excellent energy density of 40.5 wh.kg −1 and good power density of 6496.5 W.kg −1 . • The capacity retention of 106.3 % and coulombic ɳ 99.3 % revealed after 5550 cycles. • Dunn’s model is used to evaluate the current contribution of fabricated hybrid device. In this study, we investigated the electrochemical performance of a hybrid device fabricated with calcium-substituted zinc spinel ferrite nanocrystals. The zinc-based Ca-doped zinc ferrites (CaZF), Ca x Zn 1-x Fe 2 O 4 (Where x = 0.0, 0.10, and 0.20), were synthesized by a co-precipitation chemical approach. The crystallinity and structure of the prepared ternary CaZF composites were studied by powder X-ray diffraction and Raman spectroscopy. The morphological investigation was carried out using FE-SEM and HR-TEM electron microscopy. The surface chemical states and chemical composition of CaZF were examined using XPS and EDX spectroscopy. The electrochemical activities of Ca-doped ZnFe 2 O 4, including CV, GCD, and EIS, were evaluated using a two and three-electrode real system. The preliminary electrochemical characteristics are expected to exhibit battery-type behavior of the synthesized CaZF nanocomposites, as confirmed by an electrochemical workstation. The tertiary Ca 0.2 Zn 0.8 Fe 2 O 4 (CaZF 3 ) electrode revealed a significant specific capacity of 325.08 Cg −1 at a current density of 0.6 Ag −1 . Furthermore, a supercapattery device was fabricated, and the maximum specific energy and power densities of this hybrid device were achieved to be 40.5 Wh kg −1 and 6496.5 W kg −1 , respectively. After 5550 continuous GCD cycles, the hybrid device also exhibited excellent cyclic stability, with 106.3 % capacity retention and 99.3 % coulombic efficiency. Hence, we extended our work, and the findings of the ternary CaZF 3 electrode composite suggested assembling a hybrid or supercapattery device and efficient electrode materials for energy storage applications.
Electrochemical behavior of biochar, molybdenum trioxide and graphene nanocomposite for supercapacitors Mehran Saeed, Shumaila Karamat, Ahmed N.M. Alahmadi, Mohammed Aman, Irfan Sabir, Muhammad Kashif, Muhammad I. Masud, Fareed Ullah Results in Engineering, 2025 • Synthesized MoO 3 /MLG/biochar (MGB 2) composites using hydrothermal technique. • MLG improves the conductivity and provide structural support to redox-active MoO 3 . • The porous biochar increases the surface area and lowers overall composite cost. • MGB 2 composite showed highest Csp of 367.8 F g -1 at 1 mVs -1 in the CV analysis. • In GCD analysis, MGB 2 exhibited the highest Csp of 385 F g -1 at 1 A g -1 . • MGB 2 delivered 16.17 Wh kg⁻¹ energy density at 1 A g⁻¹. In this research study, we report the preparation of coconut husk-based nanocomposites containing molybdenum trioxide (MoO 3 ), and multilayer graphene (MLG), using a one-pot hydrothermal technique. The ternary composite, having an optimized composition of MoO 3 , MLG, and biochar (80:10:10), exhibited a layered and porous morphology with MoO 3 nanoparticles homogenously distributed inside the layered graphene and biochar matrix. XRD analysis confirmed the formation of orthorhombic MoO 3 nanoparticles and a carbonaceous framework. The composite material was characterized by FTIR and XPS to verify its composition and chemical states. BET study further confirmed the porous surface of the nanocomposite due to the addition of coconut husk-based biochar. Surface morphology was analyzed using FESEM, and EDX results indicated the presence of Mo, O, and C in the material. Electrochemical characterization revealed a specific capacitance (C SP ) of 385.06 F g⁻¹ at 1 A g⁻¹ for the above-mentioned composite labeled as MGB 2. Moreover, CV analysis demonstrated a diffusion-type charge storage behavior of MGB 2 composite with improved rate capability, which is associated with the synergistic interaction of pseudocapacitive MoO 3 with highly conductive MLG and porous biochar. The prepared asymmetric supercapacitor device exhibited an energy density of 46.65 Wh kg -1 with a power density of 795 W kg -1 at 1 A g -1 . The device delivered 91.27% of capacitance retention after 7000 cycles. This research sheds light on the potential of using low-cost biomass-based biochar, graphene, and MoO 3 for a scalable and high-performance electrode material for supercapacitor applications.
Optimizing power conversion efficiency in (FA)₂BiCuI₆ double perovskite solar cells: advanced strategies for performance enhancement Mahnoor Malik, Muhammad I. Masud, Muhammad Kashif, Maher Un Nisa Tariq, Mohammed Alqarni, Syed Salman Shafqat Results in Engineering, 2025 This manuscript focuses on the computational modeling of lead-free perovskite solar cells (PSCs) employing formamidinium-based double perovskite solar cells (DPSCs), specifically (FA)₂BiCuI₆, as the active light-harvesting layer. A solar cell capacitance simulator (SCAPS-1D) is used to model the proposed FTO/ WS₂/(FA)₂BiCuI₆/CBTS/Au device configuration to identify the optimal input parameters for the (FA)₂BiCuI₆ material. The performance of DPSCs is significantly influenced by the electron and hole transport layers (ETLs and HTLs). The FTO/WS₂/(FA)₂BiCuI₆/CBTS/Au configuration, with Tungsten Disulfide (WS₂) as the ETL and Copper Barium Tin Sulfide (CBTS) as the HTL, achieves a power conversion efficiency (PCE) of 19.30%. Simulation results indicate that the optimal thickness, defect concentration, and doping density of the (FA)₂BiCuI₆ layer are 1200 nm, 1.0 × 10¹³ cm⁻³, and 1.0 × 10¹⁹ cm⁻³, respectively. To maximize PSCs performance, the device requires a low series resistance (0.5 Ω cm²) and a high shunt resistance (10⁷ Ω cm²). At 270 K, the proposed structure achieves a power conversion efficiency (PCE) of 30.23%, a short-circuit current density (Jsc) of 29.63 mA/cm², a fill factor (FF) of 84.32%, and an open-circuit voltage (VOC) of 1.21 V. These results highlight the potential of (FA)₂BiCuI₆ as a high-efficiency, eco-friendly material for solar energy applications.
Study of morphological, optical and electrical properties of graphene oxide thin film relative to the reaction time of synthesis Journal of Telecommunication Electronic and Computer Engineering, 2018
Surface analysis of thermally growth Ge Oxide on Ge (100) Journal of Telecommunication Electronic and Computer Engineering, 2018
Optical, electrical and structural investigation on different molarities of titanium dioxide (TiO2) via Sol-Gel Method Journal of Telecommunication Electronic and Computer Engineering, 2016
Biosynthesis of (ZnO-aloe vera) nanocomposites and antibacterial/antifungal studies International Journal of Nanoelectronics and Materials, 2016
DC side voltage control consideration for single phase Shunt Active Power Filter for harmonic and reactive power compensation Journal of Electrical Engineering, 2015
Faster charge transfer rate of Ni-doped MoS2 and reduced graphene oxide based advanced anode in sodium-ion batteries M Talha, S Karamat, MI Masud, M Aman, M Kashif, I Sabir Results in Physics, 108654 , 2026 2026
DFT-based study on the physical and molecular dynamics properties of some E 3 IO alkaline-metal anti-perovskites for renewable energy applications R Rafiu, MA Rahman, MS Hasan, IA Apon, M Kashif, RJ Ramalingam, ... International Journal of Modern Physics B 40 (08), 2650078 , 2026 2026
Fabricate of superoxide ion and photogenerated holes triggered Cd/CuO/MoO3 photocatalyst: pn heterojunction nanocomposite for water remediation application S Afzal, S Hassan, Z Imran, M Kashif Ceramics International , 2026 2026 Citations: 1
Optimization of lead-free KSnI 3 perovskite solar cell by numerical simulation with enhanced efficiency of 20.34% FB Sumona, M Kashif, J Madan, ASM Metwally, E Danladi Journal of Optics 55 (1), 217-231 , 2026 2026 Citations: 12
Heterogeneous electron-driven photocatalytic degradation of methylene blue dye using heterojunction SiO2/MoO3 electrospun nanofibers: Synthesis, characterizations and application S Afzal, S Hassan, ANM Alahmadi, MI Masud, Z Imran, S Karamat, ... Journal of Water Process Engineering 81, 109360 , 2026 2026 Citations: 1
Pseudocapacitive Behavior of 2D Molybdenum Titanium Carbide MXene and Polyaniline based Nanocomposites Electrodes W Khalid, ANM Alahmadi, M Saeed, MI Masud, S Karamat, M Kashif, ... Polymer Testing, 109079 , 2025 2025 Citations: 1
Electrochemical behavior of biochar, molybdenum trioxide and graphene nanocomposite for supercapacitors M Saeed, S Karamat, ANM Alahmadi, M Aman, I Sabir, M Kashif, ... Results in Engineering 28, 108102 , 2025 2025 Citations: 4
Development of high-performance asymmetric supercapacitors based on MXene and Mn-doped Zn ferrite composites for energy storage applications I Sabir, H Mingxia, H Anwar, MI Masud, M Aman, M Kashif Journal of Materiomics, 101147 , 2025 2025
Synthesis and Investigation of Zinc-based Ca-doped ferrites composite for high-performance energy storage hybrid devices I Sabir, H Mingxia, H Anwar, MI Masud, M Aman, M Kashif Results in Engineering, 107411 , 2025 2025 Citations: 3
Numerical study of KSnI 3 -based perovskite solar cell through a comparison of hole transport layers by SCAPS-1D NA Mahmud, FB Sumona, M Kashif, TB Tuhin, SM Ibrahim, MF Rahman, ... Optical and Quantum Electronics 57 (9), 522 , 2025 2025 Citations: 7
Optimizing power conversion efficiency in (FA) ₂BiCuI₆ double perovskite solar cells: advanced strategies for performance enhancement M Malik, MI Masud, M Kashif, MUN Tariq, M Alqarni, SS Shafqat Results in Engineering 27, 106124 , 2025 2025 Citations: 7
Performance optimization of Earth abundant CZTS kesterite solar cell with efficient interface engineering and back surface field M Meguellati, H Bencherif, A Ahmed, P Sasikumar, Z Younsi, ... Journal of Optics 54 (4), 1951-1962 , 2025 2025 Citations: 5
Enhanced Humidity Sensing Behavior of Polymer-Assisted WO3/ZnO Composite S Karamat, ANM AL AHMADI, S Kanwal, MI Masud, Z Imran, M Talha, ... Journal of Materials Research and Technology , 2025 2025 Citations: 1
Optimization of high-efficiency solid-state dye sensitized solar cells (ssDSSCs) based on N719 dye via electron transport layer engineering using SCAPS-1D MUN Tariq, MI Masud, H Al Dmour, HA Ghulman, M Kashif, M Malik, ... Results in Engineering, 106465 , 2025 2025 Citations: 8
Utilization of copper-doped zinc spinel ferrites nano-composites as battery-grade electrode materials for supercapattery device applications I Sabir, H Mingxia, H Anwar, M Kashif, Z Yizhu Journal of Energy Storage 112, 115498 , 2025 2025 Citations: 26
Performance optimization of solid state dye sensitised solar cells (ssDSSCs) using two different electron transport layers (ETLs), using SCAPS-1D simulation software M Malik, M Kashif, FB Sumona, MUN Tariq Journal of Optics 27 (1), 015901 , 2025 2025 Citations: 9
Numerical modeling of a novel lead-free double perovskite Cs2PdBr6 solar cell with organic–inorganic electron transport layers: a computational study using SCAPS-1D software MUN Tariq, M Kashif, M Malik Journal of Optics, 1-15 , 2024 2024 Citations: 16
Highly efficient 2D transition metal Dichalcogenides/SnSe solar cells using Sb2S3 as a back surface field and interfacial layer engineering Z Younsi, H Bencherif, F Meddour, SB Moussa, AYA Alzahrani, ... Inorganic Chemistry Communications 170, 113261 , 2024 2024 Citations: 11
Facile synthesis of silver and copper modified graphitic carbon nitride for volatile organic compounds sensing AA Haidry, MF Khan, A Raza, T Amin, M Kashif, K Yusuf Diamond and Related Materials 150, 111671 , 2024 2024 Citations: 2
A Comparative Study of Microwave Welding Using Multiwalled Carbon Nanotubes and Silicon Carbide Nanowhiskers as Microwave Susceptors PY Foong, CH Voon, BY Lim, PL Teh, CK Yeoh, MA Rojan, NA Parmin, ... International Journal of Nanoelectronics and Materials (IJNeaM) 17 (4), 535-540 , 2024 2024 Citations: 3
MOST CITED SCHOLAR PUBLICATIONS
A review of droop control techniques for microgrid UB Tayab, MAB Roslan, LJ Hwai, M Kashif Renewable and Sustainable Energy Reviews 76, 717-727 , 2017 2017 Citations: 671
Sol–gel synthesized zinc oxide nanorods and their structural and optical investigation for optoelectronic application KL Foo, U Hashim, K Muhammad, CH Voon Nanoscale research letters 9 (1), 429 , 2014 2014 Citations: 267
Analysis of pork adulteration in commercial meatballs targeting porcine-specific mitochondrial cytochrome b gene by TaqMan probe real-time polymerase chain reaction ME Ali, U Hashim, S Mustafa, YBC Man, TS Dhahi, M Kashif, MK Uddin, ... Meat science 91 (4), 454-459 , 2012 2012 Citations: 174
Study on morphological, optical and electrical properties of graphene oxide (GO) and reduced graphene oxide (rGO) E Jaafar, M Kashif, SK Sahari, Z Ngaini Materials Science Forum 917, 112-116 , 2018 2018 Citations: 154
Species authentication methods in foods and feeds: the present, past, and future of halal forensics ME Ali, M Kashif, K Uddin, U Hashim, S Mustafa, YB Che Man Food Analytical Methods 5 (5), 935-955 , 2012 2012 Citations: 149
Short-term load forecasting for microgrid energy management system using hybrid HHO-FNN model with best-basis stationary wavelet packet transform UB Tayab, A Zia, F Yang, J Lu, M Kashif Energy 203, 117857 , 2020 2020 Citations: 144
Effect of different solvents on the structural and optical properties of zinc oxide thin films for optoelectronic applications KL Foo, M Kashif, U Hashim, WW Liu Ceramics International 40 (1), 753-761 , 2014 2014 Citations: 127
A potentiometric indirect uric acid sensor based on ZnO nanoflakes and immobilized uricase SM Usman Ali, ZH Ibupoto, M Kashif, U Hashim, M Willander Sensors 12 (3), 2787-2797 , 2012 2012 Citations: 109
Recent advancement and development of chitin and chitosan-based nanocomposite for drug delivery: critical approach to clinical research A Ahmad, NM Mubarak, K Naseem, H Tabassum, M Rizwan, A Najda, ... Arabian Journal of Chemistry 13 (12), 8935-8964 , 2020 2020 Citations: 108
Bio-synthesis of NiO and Ni nanoparticles and their characterization AA Mariam, M Kashif, S Arokiyaraj, M Bououdina, M Sankaracharyulu, ... Digest Journal of Nanomaterials and Biostructures 9 (3), 1007-1019 , 2014 2014 Citations: 106
Curved profiles machining of Ti6Al4V alloy through WEDM: investigations on geometrical errors MU Farooq, MA Ali, Y He, AM Khan, CI Pruncu, M Kashif, N Ahmed, N Asif Journal of materials research and technology 9 (6), 16186-16201 , 2020 2020 Citations: 98
Sol–gel synthesis of Pd doped ZnO nanorods for room temperature hydrogen sensing applications M Kashif, ME Ali, SMU Ali, U Hashim Ceramics International 39 (6), 6461-6466 , 2013 2013 Citations: 96
Low temperature annealed zinc oxide nanostructured thin film-based transducers: characterization for sensing applications R Haarindraprasad, U Hashim, SCB Gopinath, M Kashif, P Veeradasan, ... PLoS One 10 (7), e0132755 , 2015 2015 Citations: 82
Optimization of Perovskite-KSnI 3 Solar Cell by Using Different Hole and Electron Transport Layers: A Numerical SCAPS-1D Simulation FB Sumona, M Kashif, E Danladi, AM Tighezza, N Al-Mahmud, GFI Toki, ... Energy & Fuels 37 (23), 19207-19219 , 2023 2023 Citations: 78
Development of highly sensitive polysilicon nanogap with APTES/GOx based lab-on-chip biosensor to determine low levels of salivary glucose SR Balakrishnan, U Hashim, GR Letchumanan, M Kashif, AR Ruslinda, ... Sensors and Actuators A: Physical 220, 101-111 , 2014 2014 Citations: 78
Effect of different seed solutions on the morphology and electrooptical properties of ZnO nanorods M Kashif, U Hashim, ME Ali, SMU Ali, M Rusop, ZH Ibupoto, M Willander Journal of Nanomaterials 2012 (1), 452407 , 2012 2012 Citations: 71
Morphological, optical, and Raman characteristics of ZnO nanoflakes prepared via a sol–gel method M Kashif, SM Usman Ali, ME Ali, HI Abdulgafour, U Hashim, M Willander, ... physica status solidi (a) 209 (1), 143-147 , 2012 2012 Citations: 70
Titanium dioxide nanoparticle-based interdigitated electrodes: a novel current to voltage DNA biosensor recognizes E. coli O157: H7 S Nadzirah, N Azizah, U Hashim, SCB Gopinath, M Kashif PloS one 10 (10), e0139766 , 2015 2015 Citations: 69
Nanobiosensor for detection and quantification of DNA sequences in degraded mixed meats ME Ali, U Hashim, S Mustafa, YB Che Man, MHM Yusop, M Kashif, ... Journal of Nanomaterials 2011 (1), 781098 , 2011 2011 Citations: 69
Effect of substrate temperature on indium tin oxide (ITO) thin films deposited by jet nebulizer spray pyrolysis and solar cell application S Marikkannu, M Kashif, N Sethupathy, VS Vidhya, S Piraman, ... Materials Science in Semiconductor Processing 27, 562-568 , 2014 2014 Citations: 66
