Chemical trends in the optical properties of rocksalt nanoparticles.
Explore this paper's citation graph
Summary
The optical gap in rocksalt nanoparticles displays a wide range of behavior; ranging from large optical gaps stemming from a localized excitation involving corner atoms in alkaline earth oxides to a delocalized excitation and small optical gaps in the transition metal chalcogenides.
- Type
- article
- Published
- 2015-10-28
- Cited by
- 16
- References
- 51
- Access
- Open access
- OpenAlex
- https://openalex.org/W1799522991
- Semantic Scholar
- https://api.semanticscholar.org/CorpusID:41158104
Keywords
Delocalized electron, Nanoparticle, Chalcogenide, Density functional theory, Excitation
References
- Stabilization of quantum metastable states by dissipation
- A simple screened exact-exchange approach for excitonic properties in solids
- Fundamental Optical Absorption in the IIA-VIB Compounds
- A New Mixing of Hartree-Fock and Local Density-Functional Theories
- Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy.
- Natural population analysis
- Overcoming low orbital overlap and triplet instability problems in TDDFT.
- The dielectric constant of cubic IV-VI compounds
- Exciton spectra of CaO and MgO.
- Far-Ultraviolet Reflectance of II-VI Compounds and Correlation with the Penn-Phillips Gap
- Optical Properties of Nanocrystal Interfaces in Compressed MgO Nanopowders
- A mechanism of photo-induced desorption of oxygen atoms from MgO nano-crystals
- Site selective hydroxylation of the MgO surface
- Exciton thermoreflectance of MgO and CaO
- TDDFT diagnostic testing and functional assessment for triazene chromophores.
- Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against G W band structure calculations and experiments
- Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.
- Effect of protons on the optical properties of oxide nanostructures.
- ELECTRONIC STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS: THE PROGRAM SYSTEM TURBOMOLE
- VMD: visual molecular dynamics.
Cited by
- Modelling point defects and laser-induced defect processes in CsBr/Cu photocathodes
- PbS Clusters Embedded in Sodalite Zeolite Cavities of Different Compositions: Unraveling the Structural Evolution and Optical Properties Using ab Initio Calculations
- Laser-assisted field evaporation of metal oxides: A time-dependent density functional theory study.
- A Systematic Study of Structural, Magneto-Electronic and Thermodynamic Properties of Mg1−xCrxSe DMS Alloys in the Rock–Salt Phase for Spintronic Applications
- Structural, spectral and optical properties of rocksalt Al,Mn-doped CdO: experimental and DFT studies
- Computational insights into excited state properties of MgO and other nanoparticles with the rocksalt structure
- Electrochemical Properties of Cobalt(II), Nickel(II) and Iron(II) Ions in the Presence of 2,2'-Bipyridine
- Size and shape effects on the stability, electronic structure, and Raman spectroscopy of (SrO) n nanoclusters
- Investigation of structural, spectral, optical and nonlinear optical properties of nanocrystal CdS: Electrodeposition and quantum mechanical studies
- Structural and optical properties of exotic magnesium monochalcogenide nanoparticles
- Preparation of Cobalt Nanoparticles
- Vibrational Spectrum of Magnesium Monochalcogenide Nanoparticles
- Optoelectronics, Mechanical and Thermoelectric Properties of wide-band-gap Semiconductors MgXS: X= Cd, Zn in the non-magnetic rock salt phase.
- Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations
- Optoelectronics, Mechanical and Thermoelectric Properties of Wide-Bandgap Semiconductors Mgxs: X= Cd, Zn in the Non Magnetic Rock Salt Phase
- Modeling Optical and Excited-State Properties
- REDUCTION OF p-NITROANILINE USING PLANT MEDIATED Co-NPs: A GREEN PERSPECTIVE
Related papers
- Forming delocalized intermediate states with realistic quantum dots
- Molecular Insight into Intrinsic-Trap-Mediated Emission from Atomically Precise Copper-based Chalcogenide Models
- Hybrid functional calculations of optoelectronic properties of ultra-wide bandgap LiSmO2: A first-principle study
- Hybrid density functional study of bandgaps for 27 new proposed half-Heusler semiconductors
- STRUCTURAL AND ELECTRONIC PROPERTIES OF ZINCBLENDE AlInN ALLOY: A HYBRID DENSITY FUNCTIONAL STUDY
- Doping effect from Ag and Sb in KBiO3 photocatalyst: first principles study
- A comparative density functional study on electrical properties of layered penta-graphene
- Possible bandgap values of graphene-like ZnO in density functional theory corrected by the Hubbard U term and HSE hybrid functional
- On site coulomb repulsion dominates over the non-local Hartree-Fock exchange in determining the band gap of polymers
- Electronic structures of defects in ZnO: hybrid density functional studies.