Article
Physics, Condensed Matter
Muhammad Yaseen, Hina Ambreen, Remsha Mehmood, Munawar Iqbal, Javed Iqbal, Thamraa Alshahrani, Saima Noreen, A. Laref
Summary: The electronic, thermoelectric, and optical properties of cubic PbTiO3 perovskite oxides were investigated under various pressures using the DFT framework with PBEsol-GGA as the exchange correlation functional. It was found to be a semiconductor with an indirect band gap, transitioning to a direct band gap at higher pressures. The study also explored the material's optical response, dielectric function, and response to temperature variations, indicating that PbTiO(3) has potential applications in optoelectronics and renewable energy devices.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Nanoscience & Nanotechnology
Adil Marjaoui, Mohamed Ait Tamerd, Mohamed Zanouni, Achraf El Kasmi, Mustapha Diani
Summary: The electronic, optical, and thermoelectric properties of Ge2SeS monolayer were investigated using first-principle calculations. The results show that Ge2SeS monolayer is a semiconductor with an indirect bandgap, and it exhibits promising optical and thermoelectric properties, making it a potential candidate for optoelectronic and energy conversion technologies at room temperature.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2022)
Article
Physics, Condensed Matter
Fatemeh Shirvani, Aliasghar Shokri
Summary: This work investigates the structural, electronic, and optical properties of a novel 2D Sc2CF2 MXene alloyed with Fe through first-principles calculations. The computational method employed is based on density functional theory (DFT) and generalized gradient approximation (GGA) with and without spin-orbit coupling (SOC). The results predict metallic behavior for all alloy compositions and the presence of ferromagnetic property for all compositions except for c = 0.5. Additionally, the optical properties, including dielectric functions, energy loss functions, optical conductivity, absorption coefficient, and reflectivity spectrum, are studied, revealing the compounds' potential as sound absorbers in both visible-light and ultraviolet wavelength regions.
PHYSICA B-CONDENSED MATTER
(2023)
Article
Energy & Fuels
Anam Hanif, Shatha A. Aldaghfag, Asima Aziz, Muhammad Yaseen, Adil Murtaza
Summary: The cubic Sr2XNbO6 (X = La, Lu) double perovskite oxides have been studied using density functional theory. The results show that Sr2LaNbO6 and Sr2LuNbO6 have potential applications in thermoelectric and optoelectronic fields, with Sr2LuNbO6 being more promising.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Engineering, Electrical & Electronic
Sidra Sarfraz, Shatha A. Aldaghfag, Mehwish K. Butt, Muhammad Yaseen, Muhammad Zahid, A. Dahshan
Summary: This study investigates the structural, electronic, optical, and thermoelectric characteristics of cubic KTaO3 material under different pressures. The results show that the pressure can modify the characteristics of the band gap, and the value of the band gap increases with pressure. In terms of optical characteristics, the value of alpha(omega) in the ultraviolet range also increases with pressure. The thermoelectric characteristics are calculated using the BoltzTraP code, and the power factor reaches its maximum value at 80 GPa, while the Seebeck coefficient achieves the highest value at 150 GPa and 800 K.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Physics, Condensed Matter
M. Baira, A. Bekhti Siad, S. Messekine
Summary: The orthorhombic perovskite materials ARhO(3) (A = Bi, Lu) exhibit unique and tunable electronic and crystal structures, with potential for thermoelectric applications. First principle calculations show semiconductor behavior, with indirect band gap for BiRhO3 and direct band gap for LuRhO3. The maximum figure of merit ZT calculated at different temperatures further confirm the potential of these materials for thermoelectric devices.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Hongping Li, An Sun, Yaoming Zhang, Baochang Guo, Yi Tian, Hongbing Ji
Summary: In this study, we used first-principles calculations to investigate the magnetic structure and electronic properties of quadruple perovskite CeCu3Co4O12. The results show that CeCu3Co4O12 is an antiferromagnetic semiconductor, with Cu playing a decisive role in its magnetic properties.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Wei Cao, Ziyu Wang, Ling Miao, Jing Shi, Rui Xiong
Summary: The pressure-induced thermoelectric properties of Pnma SnSe were investigated using first-principles calculations. The results show that pressure can significantly modify the band structure and lattice thermal conductivity of Pnma SnSe, enhancing its electronic transport properties and thermoelectric performance. These findings are important for the design of new thermoelectric materials.
ENERGY & ENVIRONMENTAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
H. A. Alburaih, Salma Aman, Shahid Mehmood, Zahid Ali, Syeda Rabia Ejaz, Rabia Yasmin Khosa, Naseeb Ahmad, M. S. Al-Buriahi, Z. A. Alrowaili, Hafiz Muhammad Tahir Farid
Summary: In this study, the optoelectronic and thermoelectric properties of Zintl phase compounds were investigated using DFT. The compounds showed good structural properties and thermodynamic stability. The bandgap types varied according to the electronic characteristics and could be adjusted by replacing atoms. The optical properties suggested their potential use in optoelectronic devices. Among the compounds, SrIn2Sb2 exhibited superior thermoelectric performance, making it more suitable for thermoelectric applications.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2022)
Article
Optics
Hongtao Shen, Jiang Wu, Tianhang Tang, Qilin Song, Zhengxin Chen, Yang Ling
Summary: This work investigates the doping of ultra-wide band gap perovskite material Ba2K2Te2O9. By doping with B, C, and N elements at suitable oxygen doping sites, the forbidden bandwidth of the crystal system is reduced to different degrees, leading to a good red-shift phenomenon and an extended light absorption range. This doping crystal system shows potential for application in photovoltaic materials.
Article
Chemistry, Physical
Said Al Azar, Ibrahim Al-Zoubi, Ahmad A. Mousa, Riad S. Masharfe, Emad K. Jaradat
Summary: In this study, the structural, electronic, optical, and thermoelectric characteristics of crystalline oxides-perovskites BaTMO3 were investigated using the all-electron full-potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Both BaZrO3 and BaHfO3 exhibited insulator behavior with a wide indirect band gap energy. The optical properties and thermoelectric potentials of these materials were also analyzed and discussed.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Chemistry, Physical
Mumtaz Manzoor, Muhammad Waqas Iqbal, Shahbaz Riaz, Badriah S. Almutairi, Ejaz Ahmad Khera, Mazia Asghar, Mohd Zahid Ansari, Rabah Khenata, Saad Bin-Omran, Muhammad Aslam
Summary: This study investigates the physical characteristics and potential applications of Cs2CeAgX6 (X = Cl, Br), a novel double perovskite compound, using computational methods. The compounds exhibit excellent mechanical stability and optoelectronic properties, making them promising candidates for device fabrication. Moreover, Cs2CeAgBr6 shows superior photo response and thermoelectric behavior compared to Cs2CeAgCl6.
Article
Nanoscience & Nanotechnology
Yea-Lee Lee, Hyungseok Lee, Seunghun Jang, Jeongho Shin, Taeshik Kim, Sejin Byun, In Chung, Jino Im, Hyunju Chang
Summary: TEXplorer is a web-based platform designed to collect and share all types of thermoelectric materials data, provide valuable tools for data processing and visualization, and predict thermoelectric properties through machine learning models. This study used TEXplorer to collect and manage the thermoelectric dataset of SnSe and Bi2Te3 with various doping/alloying elements, aiming to explore the complex relationship between these elements and the thermoelectric properties of the host materials. The web-based interactive data platform enables efficient management and utilization of experimental and computational datasets, supporting the acceleration of data-driven materials research and autonomous material synthesis.
Article
Materials Science, Multidisciplinary
Saba Maqsood, G. Murtaza, N. . A. Noor, R. Neffati, Sadia Nazir, A. Laref
Summary: This study analyzed the thermoelectric and optoelectronics properties of double perovskite halides. The results showed that these materials are structurally and thermodynamically stable, with good ductility. The calculated bandgaps were accurate, and the optical properties were suitable for optoelectronic devices. The analysis of thermoelectric behavior provided support for experimental research on renewable energy devices.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Physics, Condensed Matter
Arvind Kumar, Manish Kumar, Rishi P. Singh, Pawan K. Singh
Summary: DFT calculations were performed on SrMnO3, revealing its half metallic behavior and potential applications in spintronic devices; thermoelectric and optical properties predict the compound's metallic nature, with a zT parameter suggesting its potential as a thermoelectric material, and maximum absorption in the visible and UV range.
SOLID STATE COMMUNICATIONS
(2021)
Article
Environmental Sciences
Munawar Iqbal, Sohail Chand, Zia Ul Haq
Summary: This study examines the impact of economic policy uncertainty on the relationship between clean energy consumption and CO2 emissions. The findings suggest that economic policy uncertainty significantly increases CO2 emissions in both developing and developed countries. Therefore, reducing policy uncertainty can drive the development of environmental innovation and clean energy technologies.
ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH
(2023)
Review
Biochemistry & Molecular Biology
Abida Kausar, Sadia Tul Zohra, Sana Ijaz, Munawar Iqbal, Jibran Iqbal, Ismat Bibi, Shazia Nouren, Noureddine El Messaoudi, Arif Nazir
Summary: Dyes are emerging as harmful pollutants, and there is an urgent need for their removal from wastewater. Adsorption technology using cellulose-based materials has been extensively studied and found to be effective in dye removal. This review discusses the preparation and modification of cellulose-based adsorbents, compares their efficiency with other adsorbents, and considers the adsorption conditions. Studies from 2003 to 2022 on cellulose-based adsorption are included, and the properties of different cellulose materials for efficient dye removal are compared. Modified cellulosic materials are highly effective adsorbents for wastewater remediation.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2023)
Article
Engineering, Electrical & Electronic
Mariam Afzal, Naila Naeem, Saleem Iqbal, M. S. Al-Buriahi, Nada Alfryyan, Z. A. Alrowaili, Javed Iqbal
Summary: Tailored end-capped donor chromophores based on a dithieno[2,3-d:2',3'-d']-benzo[1,2-b:4,5-b'] dithiophene core are designed to enhance the PCE of organic solar cells. The photophysical and optoelectronic properties of these molecules are investigated through Quantum chemical simulation.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Physics, Applied
S. Laghzaoui, A. Fakhim Lamrani, R. Ahl Laamara, E. Maskar, Amel Laref, Mattipally Prasad, J. Sivakumar, D. P. Rai
Summary: By substituting Ti atom by Cr atom in Ca2TiMnO6 (CTMO) under uniaxial compressive strain along [001]-direction, the double perovskite oxide exhibits electronic, magneto-optical, and electronic transport properties. The compound Ca2CrMnO6 (CCMO) shows a half-metallic ferromagnetic nature due to hybridization between Cr-3d, Mn-3d and O-2p states. CCMO possesses a mediocre spin-down bandgap ( & SIM;2 eV) optimum for thermoelectricity and optoelectronics.
MODERN PHYSICS LETTERS B
(2023)
Article
Physics, Applied
Djazia Nasri, Houaria Riane, Mohammed El Amine Monir, Ibtisam F. F. Al-Maaitah, A. F. Al-Maaitah, Amel Laref, Hadj Baltach, Abdelkarim Bendoukha Reguig
Summary: The structural, electronic and magnetic properties of zincblende W(1-x)AgxGe alloys (x=0 and 0.25) were investigated using the full-potential linearized augmented plane wave technique based on density functional theory. The calculations were performed by incorporating the generalized gradient approximation (GGA), GGA+U, and the modified Burke-Johnson of GGA+U (TB-mBJ-GGA+U) approximations. The results showed that the W0.75Ag0.25Ge alloy exhibited favorable total energy in the ferromagnetic ground state and displayed half-metallic behavior.
MODERN PHYSICS LETTERS B
(2023)
Article
Chemistry, Physical
Arif Nazir, Ali Waqas, Muhammad Imran, Abid Ali, Munawar Iqbal, Hina Chaudhry, Ismat Bibi, Abida Kausar, Norah Alwadai, Naveed Ahmad
Summary: Graphene oxide (GO) and reduced graphene oxide (rGO) are two-dimensional carbon materials with unique optical, electrical, mechanical, and thermal properties, which can form composites with different materials. In this study, a nanocomposite of GO and rGO with silver (Ag) was fabricated. GO was produced from graphite powder using the Modified Hummer method and then reduced into rGO using ascorbic acid. The properties of rGO were enhanced compared to GO due to the increased inter-planar distance. The nanocomposite of GO and rGO with Ag was produced using the Turkevich method. FTIR confirmed the presence of different functional groups in the desired product. XRD spectra showed an amorphous structure or lattice in rGO and suggested it as a better membrane material than GO for water purification. Similarly, Raman spectra showed lower D and G band values for rGO compared to GO. The rGO-Ag composite degraded methylene blue dye by up to 79.36%. Therefore, it is concluded that the fabricated material could potentially be used for degrading other toxic pollutants from industrial effluents.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Faisal Ali, Anosha Safdar, Umer Younas, Mika Sillanpaa, Muhammad Pervaiz, Arif Nazir, Muhammad Naeem, Munawar Iqbal, Abdullah A. Al-Kahtani, Ammar Mohamed Tighezza
Summary: Nanoparticles were synthesized using Fragaria ananassa seed extract as a source of reducing and stabilizing agents. The characteristics of the nanoparticles were determined using various analytical techniques, confirming their size, morphology, and functional groups. The nanoparticles showed potential for the rapid degradation of toxic organic dyes, indicating their use as a tool to combat pollution caused by carcinogenic dyes.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Zosiamliana Renthlei, Mattipally Prasad, Juluru Sivakumar, Lalhriat Zuala, Lalrinthara Pachuau, Yengkhom Rangeela Devi, Ningthoujam Surajkumar Singh, Gulmurza Abdurakhmanov, Amel Laref, Dibya Prakash Rai
Summary: This paper investigates the changes in structural, electronic, and thermodynamic properties of glasslike Na2GeO3 under compressive isotropic pressure. The results reveal stable structural and electronic phase transitions at around 20 GPa, with an enhancement in optical properties due to the transition in electronic band gap. The thermodynamic properties analysis demonstrates that Na2GeO3 follows certain low and high temperature specific heat laws. The computation of the piezoelectric tensor suggests that Na2GeO3 exhibits significant electric responses under applied pressure, making it a potential material for future energy-efficient devices.
Article
Chemistry, Multidisciplinary
Muhammad Mushtaq, Norah Algethami, Muhammad Abdul Rauf Khan, Ahmad I. Ayesh, Muhammad Mateen, Amel Laref, Shaimaa A. M. Abdelmohsen, M. Khalid Hossain
Summary: The adsorption of NOx (x = 1, 2) gas molecules on the (001) surface of CoFeMnSi quaternary Heusler alloys was investigated theoretically using density functional theory (DFT) calculations. The adsorption strength was estimated using parameters such as adsorption energy (Ea), charge transfer (Delta Q), charge density difference (CDD), and minimum distance between molecule and surface (d). The results showed that both NO and NO2 molecules undergo chemical adsorption and strongly interact with the surface. Bader charge analysis revealed that the NOx molecules act as charge acceptors by drawing charge from the surface atoms through p-d hybridization.
Article
Engineering, Environmental
Amina Ashraf, Ruba Munir, Gadah Albasher, Madiha Ghamkhar, Amna Muneer, Muhammad Yaseen, Tamsal Murtza, Saima Noreen
Summary: In this study, ZnFe2O4 nanocomposites were successfully synthesized and used for dye removal from aqueous solutions. The results showed that pH, adsorbent dosage, contact time, and initial concentration of dyes had an effect on the adsorption performance. The nanocomposites were found to be reusable to some extent.
JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART A-TOXIC/HAZARDOUS SUBSTANCES & ENVIRONMENTAL ENGINEERING
(2023)
Article
Biochemical Research Methods
Shehla Gul, Muhammad Ans, Shaimaa A. M. Abdelmohsen, Meznah M. Alanazi, Ismail Hossain, Javed Iqbal
Summary: Organic solar cells (OSCs) are attracting a lot of attention due to their advantages of transparency, flexibility, and solution processability. In this study, five new donor molecules (J1-J5) were designed using the strategy of end capped alteration of the acceptor moieties. The results showed that J5 exhibited the highest charge carrier mobility and can be used as a promising donor material for high efficiency OSCs.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Chemistry, Multidisciplinary
Waqar Ali Zahid, Waqas Akram, Muhammad Fiaz Ahmad, Abraham Elmushyakh, Ismail Hossain, S. Eltahir Ali, Hala M. Abo-Dief, Abdullah K. Alanazi, Javed Iqbal
Summary: Perovskite solar cells (PSCs) have attracted interest for their high efficiency and band gap turn capacity. The efficiency of PSCs has increased from 3.8% in 2009 to 24% in 2022. The development of suitable hole transport materials is crucial for further improving efficiency. In this study, a series of small molecules (MT1-MT6) with improved electron density transfer were designed as potential hole transport materials for PSCs. These molecules exhibited high open-circuit voltage and superior power conversion efficiency compared to a reference molecule (R). The study confirms the feasibility of fabricating high-performance PSCs using the proposed molecules.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2023)
Article
Physics, Condensed Matter
Mehwish Khalid Butt, Shatha A. Aldaghfag, Muhammad Zafarullah Kazim, Muhammad Yaseen, Muhammad Zahid, Mudassir Ishfaq
Summary: The optoelectronic and magnetic properties of La1-xVxAlO3 perovskites were investigated using density functional theory. The effects of different percentages of vanadium substitution on the properties of LaAlO3 were studied and confirmed to be stable. The compounds exhibited half-metallic ferromagnetic behavior and showed potential for optoelectronic applications. The magnetic moment in La1-xVxAlO3 was mainly contributed by the V-3d states. The regulated reduction in bandgap with increasing V doping makes them suitable for spintronic and magnetic devices.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Zarish Nazeer, Ismat Bibi, Farzana Majid, Shagufta Kamal, Muhammad Imran Arshad, Aamir Ghafoor, Norah Alwadai, Abid Ali, Arif Nazir, Munawar Iqbal
Summary: A series of Cd- and Er-doped bismuth ferrites were synthesized using a simple microemulsion technique. The influence of Cd and Er doping on the structural, ferroelectric, photocatalytic, and dielectric properties of bismuth ferrite (BFO) was examined in this research. The prepared materials showed improved saturation polarization and dielectric properties with increased dopant concentration. The photocatalytic activity of the doped materials also increased significantly compared to undoped BiFeO3. Rating: 8/10.
Article
Physics, Condensed Matter
M. I. Khan, Saddam Hussain, Muhamad Saleem, Fatimah Mohammed Alzahrani, Muhammad Siddique, M. S. Hassan, Allah Ditta Khalid, Munawar Iqbal
Summary: The sol-gel method was used to deposit Ti-doped MAPbBr3 films on FTO-glass substrates with different doping ratios (0%, 4%, and 6%). XRD analysis confirmed the cubic structure of all films, and the 4% Ti-doped film exhibited a large grain size, low band gap energy, and high refractive index. Solar cells fabricated using the 4% Ti-doped MAPbBr3 film showed improved performance in terms of current density, open circuit voltage, fill factor, and efficiency.
PHYSICA B-CONDENSED MATTER
(2024)
