Cargando…

Band Structure Engineering and Optical Properties of Pristine and Doped Monoclinic Zirconia (m-ZrO(2)): Density Functional Theory Theoretical Prospective

[Image: see text] Recently, monoclinic ZrO(2) has received great technological importance because of its remarkable dielectric properties, high chemical stability, and high melting point. Herein, we introduce first-principles calculations using the Hubbard approach (DFT + U) to study the effects of...

Descripción completa

Detalles Bibliográficos
Autores principales:	Khattab, El-Sayed R., Abd El Rehim, Sayed S., Hassan, Walid M. I., El-Shazly, Tamer S.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8582270/ https://www.ncbi.nlm.nih.gov/pubmed/34778677 http://dx.doi.org/10.1021/acsomega.1c04756

Ejemplares similares

From doping to composites: zirconia (ZrO(2)) modified hematite photoanodes for water splitting
por: Qureshi, Saima, et al.
Publicado: (2023)

Surface-Enhanced Raman Scattering Activity of ZrO(2) Nanoparticles: Effect of Tetragonal and Monoclinic Phases
por: Yi, Mingyue, et al.
Publicado: (2021)

The Study of the Influence of ZrO(2) Precursor Type and the Temperature of Annealing on the Crystallization of the Tetragonal Polymorph of ZrO(2) in Zirconia-Silica Gels
por: Adamczyk, Anna
Publicado: (2022)

Nanocrystalline ZrO(2) and Pt-doped ZrO(2) catalysts for low-temperature CO oxidation
por: Singhania, Amit, et al.
Publicado: (2017)

Magnetic properties of nitrogen-doped ZrO(2): Theoretical evidence of absence of room temperature ferromagnetism
por: Albanese, Elisa, et al.
Publicado: (2016)

Methane Decomposition and Carbon Growth on Y(2)O(3), Yttria-Stabilized Zirconia, and ZrO(2)
por: Kogler, Michaela, et al.
Publicado: (2014)

Halogen Doping to Control the Band Gap of Ascorbic Acid: A Theoretical Study
por: Nasidi, Ibrahim Isah, et al.
Publicado: (2022)

The Effect of Salinized Nano ZrO(2) Particles on the Microstructure, Hardness, and Wear Behavior of Acrylic Denture Tooth Nanocomposite
por: El-Tamimi, Kawkb M., et al.
Publicado: (2022)

Investigation of the Energy Band at the Molybdenum Disulfide and ZrO(2) Heterojunctions
por: Liu, Xinke, et al.
Publicado: (2018)

Oxygen-Deficient Zirconia (ZrO(2−x)): A New Material for Solar Light Absorption
por: Sinhamahapatra, Apurba, et al.
Publicado: (2016)

Compliance-Free ZrO(2)/ZrO(2 − x)/ZrO(2) Resistive Memory with Controllable Interfacial Multistate Switching Behaviour
por: Huang, Ruomeng, et al.
Publicado: (2017)

ZrN-ZrO(x)N(y) vs ZrO(2)-ZrO(x)N(y) coatings deposited via unbalanced DC magnetron sputtering
por: Cubillos, Gloria I., et al.
Publicado: (2021)

Computational Design of Novel Hydrogen-Doped, Oxygen-Deficient Monoclinic Zirconia with Excellent Optical Absorption and Electronic Properties
por: Tolba, Sarah A., et al.
Publicado: (2019)

Insights Into the Sunlight-Driven Water Oxidation by Ce and Er-Doped ZrO(2)
por: Hernández, Simelys, et al.
Publicado: (2018)

The Use of ZrO(2) Waste for the Electrolytic Production of Composite Ni–P–ZrO(2) Powder
por: Niedbała, Jolanta, et al.
Publicado: (2021)

Ethoxy Groups on ZrO(2), CuO, and CuO/ZrO(2) Studied by IR Spectroscopy
por: Podobiński, Jerzy, et al.
Publicado: (2022)

Improved Surface-Enhanced Raman Scattering Properties of ZrO(2) Nanoparticles by Zn Doping
por: Ji, Peng, et al.
Publicado: (2019)

Adsorption of ammonia on ZrO(x)-modified graphene nanoribbon: a first-principle investigation
por: Ayesh, Ahmad I., et al.
Publicado: (2022)

DFT Prediction of Enhanced Reducibility of Monoclinic Zirconia upon Rhodium Deposition
por: Bazhenov, Andrey S., et al.
Publicado: (2018)

The Effect of the ZrO(2) Loading in SiO(2)@ZrO(2)-CaO Catalysts for Transesterification Reaction
por: Salinas, Daniela, et al.
Publicado: (2020)

Synthesis and Characterization of Chitosan-Containing ZnS/ZrO(2)/Graphene Oxide Nanocomposites and Their Application in Wound Dressing
por: Alghuwainem, Yousef A. A., et al.
Publicado: (2022)

K-doped CeO(2)–ZrO(2) for CO(2) thermochemical catalytic splitting
por: Portarapillo, Maria, et al.
Publicado: (2021)

In Vitro Degradation of Mg-Doped ZrO(2) Bioceramics at the Interface with Xerostom(®) Saliva Substitute Gel
por: Bizo, Liliana, et al.
Publicado: (2023)

Photocatalytic Activity of N-Doped ZrO(2) Thin Films Determined by Direct and Indirect Irradiation
por: Mita, Carmen, et al.
Publicado: (2023)

Distinction between pristine and disorder-perturbed charge density waves in ZrTe(3)
por: Yue, Li, et al.
Publicado: (2020)

Density and viscosity of liquid ZrO(2) measured by aerodynamic levitation technique
por: Kondo, Toshiki, et al.
Publicado: (2019)

Light-Controlled ZrO(2) Surface Hydrophilicity
por: Rudakova, Aida V., et al.
Publicado: (2016)

SCAPS simulation of novel inorganic ZrS(2)/CuO heterojunction solar cells
por: Abdelfatah, Mahmoud, et al.
Publicado: (2023)

Structures and characteristics of atomically thin ZrO(2) from monolayer to bilayer and two-dimensional ZrO(2)–MoS(2) heterojunction
por: Weng, Junhui, et al.
Publicado: (2019)

Nature of charge transport and p-electron ferromagnetism in nitrogen-doped ZrO(2): An ab initio perspective
por: Zhu, Huanfeng, et al.
Publicado: (2015)

Impurity-Governed Modification of Optical and Structural Properties of ZrO(2)-Based Composites Doped with Cu and Y
por: Korsunska, N., et al.
Publicado: (2017)

Research and Development of Novel Refractory of MgO Doped with ZrO(2) Nanoparticles for Copper Slag Resistance
por: Gómez-Rodríguez, Cristian, et al.
Publicado: (2021)

Biosynthesis, Characterization, and Augmented Anticancer Activity of ZrO(2) Doped ZnO/rGO Nanocomposite
por: Ahamed, Maqusood, et al.
Publicado: (2023)

Facile metal-free reduction-based synthesis of pristine and cation-doped conductive mayenite
por: Khan, Karim, et al.
Publicado: (2018)

Yttrium stabilization and Pt addition to Pd/ZrO(2) catalyst for the oxidation of methane in the presence of ethylene and water
por: Khan, Hassnain Abbas, et al.
Publicado: (2021)

Reactivity of ZrO(MFP) and ZrO(RP) Nanoparticles with LnCl(3) for Solvatochromic Luminescence Modification and pH‐Dependent Optical Sensing
por: Wehner, Tobias, et al.
Publicado: (2019)

Combustion Synthesis of High Density ZrN/ZrSi(2) Composite: Influence of ZrO(2) Addition on the Microstructure and Mechanical Properties
por: Zaki, Zaki I., et al.
Publicado: (2022)

2-(4-Fluorobenzylidene)propanedinitrile: monoclinic polymorph
por: El-Agrody, Ahmed M., et al.
Publicado: (2013)

Effects of Yttrium Doping on Erbium-Based Hydroxyapatites: Theoretical and Experimental Study
por: Ahmed, Lana Omar, et al.
Publicado: (2022)

Study of the structural characteristics, optical properties, and electrical conductivity of doped [P(An-MMa)/ZrO(2)](TF) nanofiber composite using experimental data and TD-DFT/DMol(3) computations
por: kenawy, El-Refaie, et al.
Publicado: (2022)

Cannot write session to /tmp/vufind_sessions/sess_6ivr70fb3dd9uu69vgipiqals2