Article
Physics, Condensed Matter
Mengxin Yang, Yanling Zhang, Min Liang, Yuanming Sun, Defang Duan, Fubo Tian
Summary: Using first-principles calculations, we investigated the crystal structures and electronic properties of ZnO-TiO2 alloys under high pressure. We predicted three stable high-pressure phases and found that they are dynamically and mechanically stable. The band gaps of these crystal structures can be regulated by pressure, making them promising for applications in photocatalysis and microwave devices.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Article
Chemistry, Multidisciplinary
Chu Viet Ha, L. T. Ha, Do Thi Hue, Duy Khanh Nguyen, Dang Tuan Anh, J. Guerrero-Sanchez, D. M. Hoat
Summary: In this work, the electronic and magnetic properties of graphene-like XC (X = Si and Ge) monolayers with adsorbed H, O, and F atoms are investigated using spin-polarized first-principles calculations. H and F adsorption greatly magnetizes SiC and GeC monolayers, while O adsorption preserves their non-magnetic nature. Additionally, O adsorption leads to a significant reduction in the band gap.
Article
Chemistry, Physical
Diwen Liu, Jinrong Feng, Mengji Tian, Qiaohong Li, Rongjian Sa
Summary: In this study, the effect of hydrostatic pressure on the stability, electronic, and optical properties of CdTe was systematically investigated using density functional theory (DFT). The calculations showed that CdTe remains dynamically stable at high pressure, with an increased band gap and reduced optical absorption coefficient in the visible light region. These findings are consistent with previous experimental results and indicate CdTe's potential for application in stable and high-efficiency thin-film solar cells.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
E. A. Peterson, T. T. Debela, G. M. Gomoro, J. B. Neaton, G. A. Asres
Summary: This study investigates the structure and electronic properties of a vdW heterostructure consisting of Janus monolayer WSSe and monolayer ZnO. The effects of alignment, strain, orientation, and electric field on the dipole moments and band edge energies are examined. It is found that the out of plane dipole moment of the ZnO monolayer can be tuned by strain, allowing for a wide range of tuning of the heterostructure band edge energies. This study highlights the potential of strain-tunable 2D materials in controlling band offsets and alignment, with implications for clean energy applications.
Article
Engineering, Electrical & Electronic
Mohammad Hasan Soltani, Ali Reyhani, Anahita Taherkhani, Soghra Mirershadi, Seyedeh Zahra Mortazavi
Summary: The study demonstrates that adjusting the solution temperature and reaction time is an effective method for synthesizing high-quality lead-free perovskite CsGeBr3. The CsGeBr3 perovskite enhances efficiency and fill factor of Si solar cells due to its down-shifting property.
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
(2021)
Article
Chemistry, Physical
Lokanath Patra, Govind Mallick, Ravindra Pandey, Shashi P. Karna
Summary: Recently developed tungsten nitride (WN) ultrathin films are potentially good diffusion barriers in electronic and protective coatings. However, the stability and properties of these films are influenced by the surface interactions with impurities. Molecular and dissociative adsorptions of O-2 and H2O on both polar and nonpolar WN surfaces were investigated. The results show that nonpolar and W-terminated polar surfaces are highly reactive to O-2, while N-terminated surfaces have finite energy barriers for O-2 dissociation. Moreover, dissociation of H2O on WN surfaces is not spontaneous. Controlled conditions are recommended to obtain defect-free surfaces for growing energetically stable W-terminated ultrathin films with excellent mechanical strength.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Electrical & Electronic
V. N. Krasil'nikov, I. V. Baklanova, V. P. Zhukov, O. I. Gyrdasova, T. V. Dyachkova, A. P. Tyutyunnik
Summary: The annealing temperature significantly affects the optical properties of nanosized cadmium oxide with a decrease in band gap and particle size as the temperature increases. First-principle calculations indicate that the band gap narrowing is due to the appearance of vacancies in the CdO oxygen sublattice, which increase in concentration with higher annealing temperatures.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2021)
Article
Chemistry, Inorganic & Nuclear
Diwen Liu, Hongyan Zeng, Yali Huang, Guocai Zheng, Rongjian Sa
Summary: In this study, the effect of hydrostatic pressure on Cs2TiBr6 was investigated for the first time, revealing that pressure can decrease the band gap value and enhance the optical absorption ability, ultimately improving the material efficiency.
JOURNAL OF SOLID STATE CHEMISTRY
(2021)
Article
Chemistry, Physical
Shiquan Feng, Feng Guo, Feng Miao, Zheng Wang, Chaosheng Yuan, Cheng Xuerui, Kun Yang
Summary: The study investigates the structural rationality and potential applications of three chemically ordered transition metal silicides using density functional theory. Results show that they exhibit stability in mechanics and lattice dynamics, metallic-like conductivity, and promising optical properties for potential spacecraft coating materials. Additionally, the compounds demonstrate relatively good high temperature resistance.
Article
Chemistry, Physical
Abduljelili Popoola, P. S. Ghosh, Maggie Kingsland, Ravi Kashikar, D. DeTellem, Yixuan Xu, S. Ma, S. Witanachchi, S. Lisenkov, I. Ponomareva
Summary: In this study, we used first-principles density functional theory based simulations to investigate the structural, mechanical, dielectric, piezoelectric, and ferroelectric properties of 29 formate perovskites. We found that these materials exhibit highly anisotropic properties. Furthermore, we proposed and computationally characterized several formate perovskites that have not been reported yet.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Engineering, Environmental
Yonghao Xu, Zhendong Yang, Kun Xu, Yuecong Cao, Ye Tian, Lanlan Guo, Jingjing Tian, Heng Tian, Xiaolian Liu, Long Lin, Guodong Wang
Summary: By modulating the electronic structure through manganese doping and CHT modification, the AgNbO3-Ca(Hf0.2Ti0.8)O-3 ceramics exhibit improved breakdown field and energy storage performance. The AN-CHT0.06 ceramic shows high recoverable energy density and energy conversion efficiency under suitable electric field conditions.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Materials Science, Multidisciplinary
Le Chen, Jiawei Sun, Junwu Liang, Zhengfang Qian, Xiangyu Dai, Xun Sun, Xiang Lv
Summary: In this paper, the electronic band structures, optical properties, and phonon spectrum of monolayer antimony are investigated. The results show that monolayer antimony exhibits the properties of a wide band-gap semiconductor with adjustable band gap value by applying pressure. Furthermore, it undergoes a transition from a semiconductor to a conductor at a critical pressure, where the band gap is tuned to zero. These findings provide opportunities for band gap tunability and semiconductor-to-metal transition by mechanical pressure, and potential applications in sensors and switches.
Article
Chemistry, Multidisciplinary
Joan Ripoll-Sau, Fabian Calleja, Pablo Casado Aguilar, Ivan M. Ibarburu, Amadeo L. Vazquez de Parga, Rodolfo Miranda, Manuela Garnica
Summary: The epitaxial growth of monolayer MoTe2 on graphene on an Ir(111) substrate is investigated, showing that the structural and electronic properties of different polymorphic phases can be controlled and decoupled from the substrate.
Article
Materials Science, Multidisciplinary
Lifen Guo, Leilei Zhang, Jin Liu
Summary: This study investigated the effect of pressure on Cs2ZrCl6 using first-principles calculations, finding that Cs2ZrCl6 is stable up to 75 GPa and that external pressure can alter the charge density distribution on the conduction bands, transforming it from an indirect band gap semiconductor to a direct band gap semiconductor. This research has implications for designing novel perovskites with superior performance.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Physical
Abdulrahman Alhaidar, Aijun Du, Lei Zhang
Summary: Novel 2D material, MgAl2S4 monolayer, shows great potential as a photocatalyst for water splitting, as predicted by first-principle calculations. The material exhibits high thermal and dynamical stability, and can be experimentally fabricated with low cleavage energy. By applying tensile strain, its oxidation ability and light absorbance can be significantly enhanced. Additionally, combining MgAl2S4 with SnSe2 monolayer forms a more efficient direct heterostructure for photocatalysis.
APPLIED SURFACE SCIENCE
(2022)
Article
Engineering, Electrical & Electronic
A. K. Kushwaha, S. P. Mishra, Shivali Chauhan, M. K. Vishwakarma, R. Ahmed, R. Khenata, Bakhtiar Ul Haq, S. Bin Omran
Summary: A computational study on the lattice dynamical, elastic, and thermodynamical properties of GaAs, InAs, and their ternary mixed alloys (Ga1-xInxAs) in the zinc-blende structural phase is presented. The results show that Ga1-xInxAs alloys are mechanically stable for all the studied compositions.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Chemistry, Inorganic & Nuclear
S. Messekine, T. Seddik, A. Bekhti Siad, M. Baira, R. Khenata, B. Bakhti, A. Bouhemadou, R. Ahmed, S. Bin Omran
Summary: In this study, a comprehensive investigation was conducted on the electronic structure, magnetic behavior, mechanical and optical properties of terbium orthovanadate (TbVO4) using an ab initio computational approach. The results obtained were in good agreement with experimental measurements and revealed the semiconductor nature and antiferromagnetic behavior of TbVO4.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
S. Saad Essaoud, A. Bouhemadou, S. Maabed, S. Bin-Omran, R. Khenata
Summary: Through first principles calculations, the hydrostatic pressure and temperature dependence of the electronic, optical, thermodynamic and thermoelectric properties of CsVO3 were studied. The results show that CsVO3 is a direct bandgap semiconductor, and the bandgap increases with increasing pressure.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Physics, Condensed Matter
Mohamed Khalfa, Said Hadji, Smain Korichi, Hamid Boucherit, Houari Khachai, Rabah Khenata, Bouzid Rahal, Amane Sahli, Saad Bin Omran
Summary: This study investigates the structural, electrical, thermodynamic, and transport features of U3Si2 compound using density functional theory. The results reveal that U3Si2 behaves as a metallic complex and exhibits different thermal properties and electron transport parameters at different temperatures and pressures.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
(2022)
Article
Chemistry, Inorganic & Nuclear
A. Khireddine, A. Bouhemadou, S. Maabed, S. Bin-Omran, R. Khenata, Y. Al-Douri
Summary: This study reports and discusses the detailed first-principles calculations of the properties of a new Zintl phase dibarium zinc diphosphide (Ba2ZnP2), including structural, elastic, electronic, optical, and thermoelectric properties. The calculated results are in good agreement with experimental data, and the compound shows potential for thermoelectric applications.
SOLID STATE SCIENCES
(2022)
Article
Materials Science, Multidisciplinary
Mohammed Alaa Bousahla, Muhammad Faizan, Taieb Seddik, Saad Bin Omran, Houari Khachai, Amel Laref, Rabah Khenata, Sami Znaidia, Imed Boukhris, Shah Haidar Khan
Summary: The optoelectronic properties and high power conversion efficiency of lead halide perovskites make them ideal for solar cell applications, but the toxic nature of lead and the instability of organic cations limit their use. The study explores the potential of A(2)PdBr(6) (A = K, Rb, and Cs) as alternative materials, showing strong optical absorption in the visible region and suggesting their suitability for use in perovskite solar cells and thermoelectric energy devices.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Physics, Condensed Matter
S. Alnujaim, A. Bouhemadou, M. Chegaar, A. Guechi, S. Bin-Omran, R. Khenata, Y. Al-Douri, W. Yang, H. Lu
Summary: In this paper, the properties of Cs2InSbCl6 and Cs2InBiCl6 crystals were studied using computational methods. The results show that these compounds are thermally and mechanically stable, have direct bandgaps, and exhibit broad absorption.
EUROPEAN PHYSICAL JOURNAL B
(2022)
Article
Chemistry, Inorganic & Nuclear
M. Lazizi, M. Harmel, M. Mokhtari, F. Dahmane, R. Khenata, N. Badi, A. Bouhemadou, T. Seddik, H. Khachai, S. Bin Omran
Summary: The structural, electronic, magnetic and thermodynamic properties of XFeGe (X = Co, Cr, Ni) half Heusler compounds are studied using first-principles calculation. CoFeGe exhibits a half-metallic character, while NiFeGe and CrFeGe are metallic. The magnetic moment mainly originates from the Fe atoms. The equilibrium volume at different temperatures, heat capacity, and elastic constants are calculated.
INORGANIC CHEMISTRY COMMUNICATIONS
(2022)
Article
Biochemistry & Molecular Biology
S. Touam, N. Mounis, A. Boumaza, S. Ghemid, H. Meradji, R. Khenata, S. Bin Omran, N. Badi, A. Kushwaha
Summary: In this study, the structural, electronic, elastic, and optical properties of GaPxBi1-x ternary alloys were investigated using ab initio calculations. The results showed good agreement with existing theoretical and experimental data. The dependence of these properties on composition was also analyzed.
JOURNAL OF MOLECULAR MODELING
(2022)
Correction
Biochemistry & Molecular Biology
S. Touam, N. Mounis, A. Boumaza, S. Ghemid, H. Meradji, R. Khenata, S. Bin Omran, N. Badi, A. K. Kushwaha
JOURNAL OF MOLECULAR MODELING
(2022)
Article
Chemistry, Inorganic & Nuclear
Fatima Safieddine, Fouad El Haj Hassan, Michel Kazan
Summary: In this study, the FP-LAPW thorn lo method was used to investigate the properties of Ga2O3, including structural, electronic, elastic, optical, thermodynamic, and transport properties. The results show that Ga2O3 has potential applications in optoelectronics and thermoelectrics.
JOURNAL OF SOLID STATE CHEMISTRY
(2022)
Article
Engineering, Electrical & Electronic
S. Zeffane, A. Haddou, M. Mokhtari, D. Amari, F. Dahmane, R. Khenata, R. Ahmed, S. Bin Omran, Abdeazim M. Mebed, Muhammad Mushtaq
Summary: In this study, the pressure effects on the structural, electronic, and magnetic properties of Mn(2)YAN Heusler alloys were investigated using a state-of-the-art first-principles computational approach. The results showed that the compounds exhibited half-metallic behavior under pressure.
JOURNAL OF ELECTRONIC MATERIALS
(2022)
Article
Engineering, Electrical & Electronic
M. Boudjelal, M. Batouche, T. Seddik, T. Antri, Nacer Badi, S. Bentata, A. Belfedal, B. Bouadjemi, R. Khenata, A. Bouhemadou, S. Bin Omran
Summary: This paper investigates the structural, magnetic, and optoelectronic properties of Cd0.75TM0.25S (TM = Os and Ir) alloys with a zinc-blende structure. The alloys were found to be stable and synthesizable, with Cd0.75Os0.25S exhibiting half-metallic behavior and Cd0.75Ir0.25S exhibiting ferromagnetic half-semiconductor behavior. It was also discovered that Cd0.75TM0.25S alloys can be ferromagnetic semiconductors with the appropriate modifications, making them potentially useful for spintronic devices.
OPTICAL AND QUANTUM ELECTRONICS
(2022)
Article
Physics, Condensed Matter
A. K. Kushwaha, A. Haddou, S. P. Mishra, Shivali Chauhan, R. Khenata, R. Ahmed, S. Bin Omran, A. Bouhemadou
Summary: In this research, the phonon modes related to the first Brillouin zone center of double perovskites Ba2MgWO6, Ba2ZnWO6, and Ba2CdWO6 are investigated using a theoretical model based on the six parameters bond-bending force constant. Debye temperature, elastic constants, and elastic properties are also evaluated. The results show that the first-neighbor interaction is stronger than the second and third neighbor's interatomic interactions, and the calculated results for frequencies of zone-center phonons and elastic constants agree well with the previously reported results.
COMPUTATIONAL CONDENSED MATTER
(2023)
Article
Crystallography
Missoum Radjai, Abdelmadjid Bouhemadou, Saad Bin-Omran
Summary: In this study, the pressure dependence of the structural, elastic and thermodynamic properties of ternary AlXY3 (X = B, C) compounds were investigated using the ab initio pseudopotential plane wave method. The results showed that the studied materials have stable mechanical properties with strong elastic anisotropy.
