Article
Materials Science, Multidisciplinary
Sinem Erden Gulebaglan, Emel Kilit Dogan
Summary: In this study, the structural, electronic, elastic, and vibrational properties of LiInGe and LiAlGe half-Heusler compounds were investigated using density functional theory. The results show strong dynamic stability for both crystals.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
A. Bautista Hernandez, A. Escobedo-Morales, Mohammad Fereidooni, C. V. Paz, M. Salazar Villanueva
Summary: The evolutionary structure prediction methodology was used to predict clusters with the stoichiometry (TiO2)n n=21-25, which were then optimized under the DFT framework. The clusters were compared in gas and aqueous phases to investigate their potential biological applications. The results showed that the cluster with n=24 satisfied the magic number condition within the analyzed range. The cores of these clusters were identified as Ti7, Ti6, and Ti5 coordinated titanium atoms for n=21, n=22-24, and n=25, respectively. The binding energy per atom and average bond length showed no significant changes between the gas and water phases, while the high dipolar moment in the water phase indicated potential biological uses.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Mengru Li, Axel Gross, R. Juergen Behm
Summary: In this study, the effect of increasing oxygen vacancies at the Ru-ZrO2 interface on CO adsorption properties was investigated. Density functional theory calculations revealed trends in O-vacancy formation energy, charge transfer, local density of states, CO adsorption energy, and C-O vibrational frequencies as a function of oxygen vacancies. The findings have implications for our understanding of electronic metal-support interactions in heterogeneous catalysis and the catalytic performance of catalysts supported on reducible oxides.
Article
Chemistry, Inorganic & Nuclear
Muhammad Abubakr, Kisa Fatima, Zeesham Abbas, Izabela Gorczyca, Muhammad Irfan, Shabbir Muhammad, Muhammad Asad Khan, Saleh S. Alarfaji
Summary: The structural, optoelectronic and magnetic properties of Half-Heusler compounds QEuPa were investigated through first principles calculations, showing metallic behavior and strong absorption capabilities in the infrared region. Considerable magnetic moments were observed due to localized orbital splitting in these compounds.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Engineering, Electrical & Electronic
Jiangyue Han, Dan Xu, Mengxin Yang, Fubo Tian
Summary: This study systematically investigated the crystal structures of SnxZn1-xO alloys and predicted a new ground state structure and several metastable structures. The results showed that pressure can promote the formation of stable SnO-ZnO alloys. The electronic structures and optical properties of the SnxZn1-xO system were also studied, revealing that the absorption peaks shift to higher energy with increasing pressure.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Rui-Ying Wang, Jing-Xia Wang, Jianfeng Jia, Hai-Shun Wu
Summary: The growth pattern and electronic properties of Cu-n clusters supported on rutile TiO2(1 1 0) surface were studied using density functional theory. Results showed stability patterns of the clusters and charge transfer phenomena between Cu-n clusters and TiO2 surface.
APPLIED SURFACE SCIENCE
(2021)
Article
Physics, Condensed Matter
M. Caid, D. Rached, S. Al-Qaisi, Y. Rached, H. Rached
Summary: Lead-free halide double perovskite Cs2CdZnCl6 is a mechanically stable compound with a direct semiconductor band gap of 1.43 eV. It exhibits significant photoresponse in the ultraviolet light region and shows potential for optoelectronic applications. The findings suggest that Cs2CdZnCl6 is a promising material in terms of its optoelectronic properties.
SOLID STATE COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Hazem Abdelsalam, Omar H. Abd-Elkader, Mahmoud A. S. Sakr, Vasil A. Saroka, Qinfang Zhang
Summary: Triangulene-based nanostructures show promising potential for the selective separation of lightweight paraffins and olefins. By studying the electronic, magnetic, and optical properties of triangulene-based nanostars, as well as their interaction with transition metals and hydrocarbons, it is found that the nanostars exhibit positive physical and chemical adsorption of the hydrocarbons. The adsorption process can be conveniently tracked using UV-vis spectrometric tools, and the reported complexes demonstrate fast recovery times and high gas separation performance.
ACS APPLIED NANO MATERIALS
(2023)
Article
Crystallography
Rongjian Pan, Aitao Tang, Jiantao Qin, Tianyuan Xin, Xiaoyong Wu, Bang Wen, Lu Wu
Summary: This study investigates the trapping capability of small-vacancy clusters in zirconium alloys doped with alloying elements using first-principle calculations. The results show that different alloying elements have varying affinities for different vacancy sites.
Article
Physics, Condensed Matter
Muhammad Atif Sattar, Maamar Benkraouda, Noureddine Amrane
Summary: SnSe is a tunable bandgap material with high absorption coefficient and eco-friendly properties. Ru doping can influence the electronic, vibrational, and optical properties of the RuxSn(1_x)Se alloy. The alloy shows different bandgap characteristics and metallic properties at varying Ru doping concentrations.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Physical
Jing Zhou, Dingwang Yuan, Bowen Huang, Tuanping Xie, Li Cai, Wangyu Hu
Summary: The study investigates the catalytic ability of Ru-based Heusler alloys in N2 decomposition, showing that the Ru atoms on the surfaces significantly improve adsorption activity and reduce the energy barrier for N2 molecules. The (001) surfaces of Ru2ScZ and Ru2TiZ are particularly effective for N2 activation with lower energy barriers around 0.4 eV. The unique catalytic performance of Ru-based Heusler alloys is attributed to the synergistic role of electronic and geometric effects on the ordered alloy surfaces.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Electrical & Electronic
Mahtab Ullah, Anwar Manzoor Rana, Ujala Mehtab, Muhammad Farooq
Summary: The co-doping effects of (B, C), (B, H), (B, N), (B, O), (B, P) and (B, S) on CeO2 systems were studied for their potential photo-catalytic activity. Both metallic and nonmetallic co-doping lead to increased cell volume and local lattice distortion. Co-doping results in a narrower energy gap between valence and conduction bands, facilitating the transfer of electrons and enhancing photo-catalytic activity.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Engineering, Environmental
Dechao Chen, Jiao Lan, Feng Xie, Jin Peng, Ming Peng, Chen Sun, Zengxi Wei, Shuangliang Zhao, Mengjia Wang, Pan Liu, Lili Han, Yongwen Tan
Summary: Researchers have prepared a nanoporous Ru-doped ReSe2 catalyst with controllable selenium vacancies by regulating the amount of Ru dopants. The catalyst exhibits excellent performance in the N2 reduction reaction, with high Faradaic efficiency and NH3 yield rate. The study also provides insights into the synergistic effect of Ru dopants and selenium vacancies on regulating the proton coverage on the ReSe2 surface and enhancing the overall catalytic performance.
CHEMICAL ENGINEERING JOURNAL
(2023)
Article
Physics, Multidisciplinary
Md Saiduzzaman, Khandaker Monower Hossain, Tariqul Islam Asif, S. K. Mitro, Sohail Ahmad
Summary: This study explores the effects of pressure on the structural, electronic, optical, and mechanical properties of cubic halide perovskite RbCaCl3 using density functional theory. As pressure is applied, both the lattice constant and unit cell volume decrease steadily due to bond length reduction. The studied perovskite undergoes a transformation from an indirect band gap to a direct one under pressure, with a significant reduction in band gap value from ultraviolet to visible energy region. Additionally, the bonding nature of Rb-Cl and Ca-Cl becomes slightly less ionic and more covalent under pressure. The optical absorption shows a red shift in the visible energy region, making RbCaCl3 suitable for solar cell applications. The compound under pressure exhibits improved suitability for optoelectronic device applications and altered mechanical properties, becoming more ductile and anisotropic.
Article
Chemistry, Multidisciplinary
Ranran Tang, Yu Yang, Yitong Zhou, Xin-Yao Yu
Summary: A rational and versatile design strategy is proposed to boost the pH-universal HER activity of Ru clusters by exploring supports with both high work function and facilitated water dissociation ability. Heterostructured Mo2C nanoparticles-Ru clusters anchored carbon spheres (Mo2C-Ru/C) are designed and prepared guided by theoretical calculations. Mo2C-Ru/C exhibits low overpotential and small Tafel slope in alkaline solution, as well as excellent activity in alkaline seawater, acidic, and neutral solutions. Mo2C-Ru/C also shows high discharge power density and excellent stability for simultaneous generation of electricity and hydrogen (H-2) in an alkaline-acid Zn-H2O battery.
ADVANCED FUNCTIONAL MATERIALS
(2023)
Article
Physics, Multidisciplinary
H. Mancer, M. Caid, H. Rached, Z. Nakoul, D. Rached
Summary: The effect of different exchange-correlation functionals on the optoelectronic and elastic properties of Ag2O chalcogenide compound was investigated. The electronic structures and optical spectra were analyzed using the Tran-Blaha modified Becke-Johnson approach combined with GGA and GGA+U. The compound was found to be a direct semiconductor with a bandgap of 1.22 eV at the R-symmetry point, which agrees well with experimental values. The compound also exhibited excellent optical efficiency.
REVISTA MEXICANA DE FISICA
(2023)
Article
Biochemistry & Molecular Biology
Messaoud Caid, Youcef Rached, Djamel Rached, Habib Rached
Summary: In this study, the stability, elastic, electronic and optical properties of double perovskite (DP) Cs2CuIrF6 were predicted. The electronic structure and optical properties were investigated to assess the suitability for device applications. The results showed that DP (Cs2CuIrF6) is stable in a cubic and nonmagnetic state. The compound exhibited semiconducting behavior with an electronic band gap of 0.72 eV (L-V-X-C). The optical properties, including dielectric function, reflectivity, refractive index, absorption coefficient, and optical conductivity, were also analyzed up to 13.00 eV. The studied material shows potential for optoelectronic applications.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Engineering, Electrical & Electronic
Y. Rached, M. Caid, D. Rached, H. Rached, N. Benkhettou
Summary: In this paper, the effect of monolayers on the properties of (GaSb)m/(InSb)n superlattices is investigated using Density Functional Theory calculations. The results show that the superlattices have a stable structure and a semiconductor nature with a direct bandgap. The optical properties calculations reveal a wide range of values, and the thermoelectric parameters suggest potential high-performance applications. Based on this research, (GaSb)m/(InSb)n superlattices are promising candidates for novel infrared detector devices.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2023)
Article
Physics, Condensed Matter
Samiha Dergal, Habib Rached, Ahmed Arab Ait Belkacem, Hanane Saib, Tarik Hadji, Ahmed Azzouz Rached
Summary: In this study, the properties of the new d(0)-d half-Heusler compound KCrSb were investigated using spin-polarized first-principles calculations. The stability investigations showed that KCrSb is energetically, mechanically, and dynamically stable. The magneto-electronic research revealed that KCrSb is a stable, ferromagnetic compound with a half-metallic behavior and a potential candidate for spintronic and optoelectronic devices.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2023)
Article
Physics, Multidisciplinary
Y. Rached, D. Rached, H. Rached, O. Cheref, M. Caid, M. Merabet, S. Benalia, I. Bourachid, L. Djoudi
Summary: An ab initio study was conducted to investigate the properties of CoZrSb1-xBix half-Heusler alloys and their (CoZrSb)(n)/(CoZrBi)(n) superlattices. The study revealed that the alpha-phase is the ground-state structure with good chemical and dynamic stability. The materials also meet the mechanical stability criteria and exhibit semiconductor behavior with a bandgap at the Fermi level. The thermal transport properties suggest their potential as promising materials for thermoelectric devices due to low thermal conductivity.
EUROPEAN PHYSICAL JOURNAL PLUS
(2023)
Article
Engineering, Electrical & Electronic
Samah Al-Qaisi, Habib Rached, Malak Azmat Ali, Zeesham Abbas, Tahani A. Alrebdi, Khaild I. Hussein, Mohamed Khuili, Nasir Rahman, Ajay Singh Verma, Mohammed Ezzeldien, Manal Morsi
Summary: This paper presents a thorough first-principles investigation of the physical attributes of the double perovskite (DP) oxide, Sr2ScBiO6. The study found that Sr2ScBiO6 has suitable lattice constant and bond lengths, and can be classified as a p-type semiconducting material with good mechanical stability. It has potential applications in visible-light and ultraviolet-based optoelectronic devices, and shows high performance in thermoelectric applications.
OPTICAL AND QUANTUM ELECTRONICS
(2023)
Article
Physics, Condensed Matter
M. Caid, D. Rached, S. Al-Qaisi, Y. Rached, H. Rached
Summary: Lead-free halide double perovskite Cs2CdZnCl6 is a mechanically stable compound with a direct semiconductor band gap of 1.43 eV. It exhibits significant photoresponse in the ultraviolet light region and shows potential for optoelectronic applications. The findings suggest that Cs2CdZnCl6 is a promising material in terms of its optoelectronic properties.
SOLID STATE COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
A. Benslimane, S. Kouidri, H. Rached, M. El Keurti, S. Meliani, M. Ould Moussa
Summary: A DFT investigation was conducted to study the electronic structures and optical responses of Sb2S3, Ag2S, AgSbS2, and Ag3SbS3 compounds. The results showed that Ag3SbS3 and AgSbS2 have indirect and direct band gaps of 1.492 eV and 1.64 eV, respectively, while Sb2S3 and Ag2S have direct band gaps of 1.546 eV and 1.18 eV, respectively. The role of the Sb antimony atom in bond stabilization was identified. Optical parameters were calculated, and the results matched theoretical and experimental data. These materials show potential for photovoltaic applications.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Physics, Multidisciplinary
I Ouadha, A. Azzouz-Rached, H. Rached, A. Bentouaf, D. Rached, S. Al-Qaisi
Summary: MAX-phase compounds have attracted increased attention for their unique combination of metallic and ceramic properties, making them suitable for various industrial applications. This study focuses on a new quaternary ferromagnetic MAX-phase compound Mn2VSnC2, and demonstrates its mechanical and thermodynamic stability, as well as its potential applications in harsh environments.
PRAMANA-JOURNAL OF PHYSICS
(2023)
Article
Energy & Fuels
Mohammed Mohammedi, Younes Naceur, Ali Bentouaf, Habib Rached
Summary: In this study, the elastic, thermic, and transport properties of the quaternary full Heusler alloy Co2VGa0.25Al0.75 were theoretically investigated using the full-potential linearized augmented-plane wave method based on the Wien2k program. The calculated band structure and density of states showed different behavior depending on the approximation used - half-metallic (mBJ), nearly half-metallic (GGA), and metallic (GGA+U). The alloy exhibited promising thermal and transport properties, making it a potential candidate for spintronic devices and thermoelectric power generation.
Article
Physics, Multidisciplinary
B. M. Turki, H. Righi, Y. Rached, D. Rached, M. Caid, H. Rached, N. Benkhettou
Summary: In this study, detailed computational results of the physical properties of TiZrRhX (X = Al, Ga) quaternary Heusler alloys based on a new atomic configuration are presented. The compounds were found to be energetically stable in the alpha-phase structure with ferromagnetic order, and exhibited half-metallic ferromagnetic behavior with semiconductor character in the minority spin channel. The transport properties were also calculated to evaluate the thermoelectric performance of the compounds.
PRAMANA-JOURNAL OF PHYSICS
(2023)
Article
Physics, Condensed Matter
M. Caid, Y. Rached, D. Rached, H. Rached
Summary: In this study, we investigated the stability, magneto-electronic, and thermoelectric properties of double perovskite Ba2ZrFeO6 using the FP-LAPW method. We found that Ba2ZrFeO6 exhibits metallic behavior in the GGA method, while it transitions into a half-metallic state with a larger band gap and magnetic moment in the GGA + U method.
COMPUTATIONAL CONDENSED MATTER
(2023)
Article
Physics, Multidisciplinary
D. Rached, L. Boumia, M. Caid, Y. Rached, A. A. Ait Belkacem, H. Rached, M. Merabet, S. Benalia
Summary: In this study, we employed the full-potential linearized augmented plane wave (FP-LAPW) approach to estimate the stability, magneto-electronic, and thermoelectric properties of CrTiRhZ (Z: Al, Si) quaternary Heusler alloys (QHAs) using different exchange-correlation approximations. The results showed that the proposed alloys have a stable cubic structure, mechanical stability, and half-metallic ferromagnetic character. Furthermore, the calculated thermoelectric properties suggested the potential utility of these alloys in thermo-spintronic applications.
INDIAN JOURNAL OF PHYSICS
(2023)
Article
Physics, Multidisciplinary
I. Bourachid, M. Caid, Y. Rached, D. Rached, H. Bouafia, B. Abidri, H. Rached, H. Heireche
Summary: In this study, the full-potential linearized augmented plane wave (FP-LAPW) method was used to investigate the physical properties of the V2MnAs full-Heusler (FH) alloy, including mechanical, electronic, magnetic, and thermoelectric properties. The results show that the alloy is stable, exhibits half-metallic behavior, and has ductility, indicating potential for thermoelectric applications.
INDIAN JOURNAL OF PHYSICS
(2023)
