Article
Materials Science, Multidisciplinary
Hazem Abu-Farsakh, Mohammed Abu-Jafar, Abdallah Qteish
Summary: The modified Becke-Johnson potential for exchange and local density approximation for correlation (mBJLDA) approach has been shown to provide a highly improved description of the bandgap. The use of norm-conserving pseudopotential (PP) in mBJLDA electronic band structure calculations can be adjusted to improve the results by considering the number of electrons treated as valence, especially for cations. The results obtained using mBJLDA@PP method are generally smaller than mBJLDA@AE approach, but can be optimized by including outer core p electrons as valence.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Engineering, Electrical & Electronic
D. C. Ngoufack Guimapi, A. E. Merad, A. J. Fotue, C. Kenfack-Sadem
Summary: We conducted ab initio DFT calculations to investigate the impact of BN layer on the electronic and optical properties of graphene. The electronic properties were calculated for graphene/h-BN bilayers using the GGA and mBJ exchange potential. We evaluated the dielectric function, absorption spectrum, and EELS of the bilayers in both parallel and perpendicular directions. Our results revealed a slight gap opening at the K-point near the Dirac cone in the band structure of graphene/h-BN bilayers. Additionally, the inclusion of a boron nitride layer had different effects on EELS depending on the polarization type. Our findings demonstrated that BN-doped graphene exhibited a superior gap value compared to graphene/h-BN bilayers. However, adding a BN layer also enhanced the electronic and optical properties of graphene, making it promising for nanotechnology applications.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Physics, Multidisciplinary
Razieh Beiranvand, Vahid Mehrabi
Summary: The electronic structure and optical properties of FeSe2 were studied using DFT, revealing that pyrite FeSe2 is a non-magnetic semiconductor while monolayer FeSe2 is metallic with excellent absorption properties. The strong hybridizations between Fe-d and Se-p orbitals play a crucial role in the transitions, with Fe-d orbitals being important in both interband and intraband transitions. Monolayer FeSe2 emerges as an ideal candidate for applications in photovoltaics, optoelectronics, and spintronics.
Article
Chemistry, Physical
Le C. Nhan, Vo T. T. Vi, Dang X. Du, Nguyen Q. Cuong, Nguyen N. Hieu, Tran P. T. Linh
Summary: In this work, the structural, mechanical, and electronic properties of the Janus structures PbSnX2 based on group-IV monochalcogenides MX (M = Pb, Sn, X = S, Se, Te) were studied using density functional theory. The results showed that PbSnX2 is dynamically stable and can be synthesized experimentally as free-standing monolayers. The difference in the calculated work function on the two sides of these monolayers is due to the asymmetry structure. It was also found that these systems exhibit semiconductor properties and the band gaps can be modified by strain engineering. Notably, the band gap of Janus PbSnTe2 reduces to zero under 10% compressive strain. These findings contribute to the understanding of the physical properties of Janus monolayers and have important implications for material design, especially in nanoscale applications.
Article
Physics, Condensed Matter
Shahran Ahmed, Sadiq Shahriyar Nishat, Alamgir Kabir, A. K. M. Sarwar Hossain Faysal, Tarique Hasan, Shovon Chakraborty, Imtiaz Ahmed
Summary: In this study, first principles simulations were used to investigate the structural, elastic, vibrational, electronic, and optical properties of orthorhombic samarium orthoferrite SmFeO3 based on density functional theory. The study utilized various density functionals to model the electron exchange-correlation, with Heyd-Scuseria-Ernzerhof functional showing better modeling for localized d and f orbitals in SFO. The results provide a comprehensive theoretical analysis of the properties of SFO.
PHYSICA B-CONDENSED MATTER
(2021)
Article
Materials Science, Multidisciplinary
Roya Majidi
Summary: The study investigates the structural and electronic properties of S-graphene nanotubes formed by rolling up a single layer of S-graphene. It is found that zigzag S-graphene nanotubes are stable at room temperature, while armchair S-graphene nanotubes are not thermally stable. The nanotubes exhibit metallic or semiconducting properties, with the band gap of semiconducting nanotubes decreasing as the tube size increases.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Chemistry, Physical
Zhonghai Lin, Jiayi Lei, Pingjian Wang, Xiaoxiao Zhang, Ling Xu, Mingyu Chen, Yunxin Kang, Guangfen Wei
Summary: In this study, the structural, electronic, and optical properties of CsPbI3 perovskite with tetragonal symmetry and its Br-doped structures were investigated using first-principles calculations. The substitution of Br- ions for I- ions in the crystal cell led to a decrease in crystal volume and improved structural stability. The electronic structures showed that the crystals are direct-bandgap semiconductors, with the bandgap increasing as the Br content increases. The optical properties indicated that the absorption coefficients increased with higher Br content, suggesting potential applications in the optoelectronics industry.
JOURNAL OF ALLOYS AND COMPOUNDS
(2022)
Article
Multidisciplinary Sciences
Dolores Garcia-Toral, Raul Mendoza-Baez, Ernesto Chigo-Anota, Antonio Flores-Riveros, Victor M. Vazquez-Baez, Gregorio Hernandez Cocoletzi, Juan Francisco Rivas-Silva
Summary: Based on DFT calculations, the structural and electronic properties of BPNTs were analyzed in relation to chirality. The results showed that the diameter of BPNTs increased linearly with the chiral index n for both chiralities. The (3,3) BPNT was found to be the most stable structure with the largest global hardness value. The (5,0) BPNT exhibited strong electrophilic character and the highest conductivity due to a small |HOMO-LUMO| energy gap.
Article
Chemistry, Multidisciplinary
A. Vijay, R. D. Eithiraj
Summary: The present study analyzed the compound Li2ZnCl4 and concluded that it is a potential candidate for optoelectronic and thermoelectric devices based on first-principles calculations.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Hazem Abu-Farsakh, Abdallah Qteish
Summary: The modified Becke-Johnson exchange potential combined with local-density approximation correlation shows highly improved band gaps with low computational cost. The study confirms that the number of valence electrons treated in pseudopotentials has a significant impact on the calculated band gaps. Including some outer core states as valence resolves this problem and improves the accuracy of the mBJLDA@PP approach for band gap calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Engineering, Electrical & Electronic
Jamal A. Talla, Mohammad S. Ahmad
Summary: This study investigates the effect of tensile stress on the structural and electronic properties of a pristine graphene monolayer. It is found that applying tensile stress creates different patterns of ripples and induces a few tens of meV energy per carbon atom for ripple formation. In addition, the variation in work functions exhibits odd-even parity with increasing stress, and different rippling levels significantly tune the electronic properties of graphene monolayer. Interestingly, the band gap behavior of the graphene monolayer under small tensile stress is opposite to that of the corresponding work functions.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Biochemistry & Molecular Biology
Hukam Khan, Mohammad Sohail, Nasir Rahman, Rajwali Khan, Mudasser Hussain, Asad Ullah, Aurangzeb Khan, Abed Alataway, Ahmed Z. Dewidar, Hosam O. Elansary, Kowiyou Yessoufou
Summary: This paper presents a first-principle computational investigation on the structural, optical, elastic, and electrical characteristics of gallium-based GaMF3 (M = Be and Ge) perovskite-type compounds. It is found that both GaBeF3 and GaGeF3 compounds are structurally stable, mechanically ductile, and mechanically stable. GaGeF3 behaves as a metal, while GaBeF3 is insulating in nature. The optical properties of these compounds show different characteristics, with strong absorption at high energies and transparency in GaGeF3 at low energies.
Article
Nanoscience & Nanotechnology
Bing-Yi Yu, You Xie, Xiu Wu, Yue Gao, Su-Fang Wang, Jian-Min Zhang
Summary: Twin graphene with dual-doping of Al and Y atoms (Y=B, N, O) was studied to understand its structural, electronic, and magnetic properties. The results showed that different doping concentrations and atomic positions significantly affected the electronic and magnetic properties of twin graphene, suggesting potential applications in nanomagnets and spintronics devices.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2021)
Article
Materials Science, Multidisciplinary
Chao Gu, Ziyu Lyu, Qin Hu, Yanping Bao
Summary: In this study, the structural and mechanical properties of Ca-SiO2 compounds in liquid steels were investigated using first-principles density functional theory. Eight different phases were identified and their stability and properties were determined. The results provide valuable insights into the Ca-SiO2 compound particles in steels and contribute to the development of a corresponding property database.
INTERNATIONAL JOURNAL OF MINERALS METALLURGY AND MATERIALS
(2023)
Article
Physics, Multidisciplinary
Yu Liu, Xinguo Ren, Huayun Geng, Mohan Chen
Summary: Modeling the alpha-gamma isostructural phase transition of cerium within the framework of density functional theory is challenging due to difficulties in characterizing the 4f electron in Ce. The study investigates the role of exact exchange in affecting properties of the alpha and gamma phases of cerium. It is found that a small portion of exact exchange close to 0.1 yields an accurate description of these properties, particularly the predicted relative energy between the alpha and gamma phases agreeing with experimental results.
NEW JOURNAL OF PHYSICS
(2022)
Article
Mathematics, Applied
Muhammad Umer Saleem, Muhammad Aslam, Ali Akgul, Muhammad Farman, Rabia Bibi
Summary: Type 1 diabetes is a global issue that is currently being controlled using partial differential equations (PDEs) models with feedback loop control. The concept of controllability and observability is utilized to design a feedback loop control for the human glucose insulin systems. The return method is applied to determine the controllability of the model, making it more reliable for designing fully automatic artificial pancreas to manage the disease.
MATHEMATICAL METHODS IN THE APPLIED SCIENCES
(2022)
Article
Materials Science, Ceramics
Samir Hamrit, Kamal Djessas, Kahina Medjnoun, Idris Bouchama, Mohammad Alam Saeed
Summary: RF-magnetron sputtering was used to deposit VZO nanostructured thin films on flexible PEN substrates at room temperature. The thin films with 2% vanadium content showed the lowest resistivity and a Hall mobility of 10.62 cm(2) V-1 s(-1). These nanostructured thin films exhibit over 70% transmission in the visible region and have potential applications in electronic and optoelectronic devices.
CERAMICS INTERNATIONAL
(2021)
Article
Optics
Ahmed S. Jbara, Junaid Munir, Masood Yousaf, M. A. Saeed
Summary: This study investigates the effect of pressure on bromine-substituted cesium lead iodide (CsPbI3) using a modified Backe-Johnson (mBJ) potential for the first time. It is found that the electronic and optical properties of CsPbI3 are altered under pressure, with potential implications for designing solar cells and optoelectronics.
JOURNAL OF THE OPTICAL SOCIETY OF AMERICA A-OPTICS IMAGE SCIENCE AND VISION
(2021)
Article
Multidisciplinary Sciences
E. S. Joel, M. Omeje, O. C. Olawole, G. A. Adeyemi, A. Akinpelu, Z. Embong, M. A. Saeed
Summary: This study assessed natural sources of gamma radiation in coastal urban environments using radiometric techniques. Results showed slightly higher than average levels of Uranium-238, Thorium-232, and Potassium-40 activity, with corresponding radiological parameters within certain ranges.
SCIENTIFIC REPORTS
(2021)
Article
Physics, Multidisciplinary
Masood Yousaf, M. W. Younis, Ahmed S. Jbara, M. Junaid Iqbal Khan, G. Murtaza, M. A. Saeed
Summary: This study investigates the interfacial electronic properties of a two-dimensional heterostructure composed of silicene and indium selenide using density functional theory. The variation in properties is achieved by sliding silicene over the InSe layer in the presence of Li intercalation. The study finds that the sliding energy barrier increases significantly for the intercalated heterostructure, indicating its potential for obtaining multifunctional devices.
COMMUNICATIONS IN THEORETICAL PHYSICS
(2022)
Article
Engineering, Multidisciplinary
Mian Muhammad Farooq, Muhammad Mohsin, Muhammad Farman, Ali Akgul, Muhammad Umer Saleem
Summary: This paper introduces a nested modeling method for complex nested structures. By generalizing the method of generating continuous distribution, various special distributions can be generated, providing solutions for complex systems. Additionally, new distributions are developed and their important properties are discussed.
INTERNATIONAL JOURNAL OF NONLINEAR SCIENCES AND NUMERICAL SIMULATION
(2023)
Article
Physics, Condensed Matter
Quratul Ain, Ahmed S. Jbara, Syed Zuhaib Haider Rizvi, Mahvish Shaheen, Junaid Munir
PHYSICA B-CONDENSED MATTER
(2023)
Article
Physics, Multidisciplinary
S. Saad Essaoud, Ahmed S. Jbara
Summary: The physical properties of MAX phase compounds M(2)AC and M(2)AB (M = Nb or Mo and A = Al or Ga) were studied theoretically, including their structural, thermodynamic, mechanical, electronic, thermal, and thermoelectric properties.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Junaid Munir, Ahmed S. Jbara, Quratul Ain, Lawal Mohammed, Masood Yousaf
Summary: The optoelectronic response and half-magnetic behavior of the layered organic-inorganic Zn(C4H4N2)V4O10 hybrid complex were investigated using the FP-LAPW method with spin-polarized density functional theory. The study reveals the half-metallic nature of the complex and suggests its potential application in next-generation spintronic and optoelectronic devices.
JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS
(2022)
Article
Mathematics, Applied
Muhammad Mannan Akram, Muhammad Farman, Ali Akgul, Muhammad Umer Saleem, Aqeel Ahmad, Mohammad Partohaghigh, Fahd Jarad
Summary: This paper proposes and analyzes an effective numerical method for the fractional order HIV/AIDS model, which helps to understand the spread of HIV/AIDS in communities and provides future analysis for overcoming its impact.
Article
Mathematics, Applied
Muhammad Farman, Aqeel Ahmad, Ali Akgul, Muhammad Umer Saleem, Kottakkaran Sooppy Nisar, Velusamy Vijayakumar
Summary: In this paper, the dynamical behavior of the fractional-order cancer model is analyzed using the fractal-fractional operator. The relationship between the immune system and cancer cells is discussed by mixing IL-12 cytokine and anti-PD-L1 inhibitor. The stability and dynamical behavior of the proposed model is checked using nonlinear analysis and simulations, providing insights for further analysis and control of cancer.
Article
Environmental Sciences
Omeje Maxwell, O. Adewoyin Olusegun, Emmanuel S. Joel, Ijeh B. Ikechukwu, A. Timothy-Terhile Mary, E. Okoro Emeka, Omeje Anne Uchechukwu, Bosede Ngozi Adeleye, Orosun Muyiwa Michael, Oha A. Ifeanyi, Iyanuoluwa E. Ogunrinola, F. Ahuekwe Eze, M. A. Saeed
Summary: Radioactivity levels in the riverine area of Ado-Odo Ota were measured using a hand-held gamma-ray survey meter and NaI (Tl) based gamma spectroscopy, showing higher gamma dose rate than the world average. The study found that Radium equivalent activities and absorbed dose rates are within their respective recommended limits, providing baseline data for monitoring radiological risks in the West African Region.
RADIATION PROTECTION DOSIMETRY
(2021)
Article
Materials Science, Multidisciplinary
Beddiaf Zaidi, Chander Shekhar, Bouzid Hadjoudja, Souheyla Gagui, Mohammad Alam Saeed
Summary: The study simulated a WS2/WSe2 solar cell device using new software and found that an increase in the absorber layer thickness and acceptor density can improve solar cell efficiency. The simulations showed a power conversion efficiency of 23.9% with V-oc, J(sc), and fill factor (FF) as 1.29 V, 21.77 mA/cm(2) and 89.38% respectively.
TRANSACTIONS ON ELECTRICAL AND ELECTRONIC MATERIALS
(2021)
Article
Mathematics, Applied
Aqeel Ahmad, Muhammad Farman, Parvaiz Ahmad Naik, Nayab Zafar, Ali Akgul, Muhammad Umer Saleem
Summary: This paper analyzes and models bovine babesiosis disease using fractional calculus. The solution for the system is determined with different fractional derivatives, obtaining both analytical and special solutions. Numerical simulations show good agreement with theoretical outcomes, highlighting the importance of using fractional differential equations to model the disease and tick populations.
NUMERICAL METHODS FOR PARTIAL DIFFERENTIAL EQUATIONS
(2021)
