Optical Properties of Sc<sub>n</sub>Y<sub>n</sub> (Y = N, P As) Nanoparticles

In this work, using Density Functional Theory (DFT) and Time Dependent DFT, the absorption spectrum, the optical gap, and the binding energy of scandium pnictogen family nanoparticles (NPs) are examined. The calculated structures are created from an initial cubic-like building block of the form Sc&l...

Full description

Bibliographic Details
Published in:	Nanomaterials
Main Authors:	Fotios I. Michos, Alexandros G. Chronis, Michail M. Sigalas
Format:	Article
Language:	English
Published:	MDPI AG 2023-09-01
Subjects:	scandium pnictogen optical properties DFT exotic nanoparticles
Online Access:	https://www.mdpi.com/2079-4991/13/18/2589

Similar Items

Preparing High-Purity Anhydrous ScCl<sub>3</sub> Molten Salt Using One-Step Rapid Heating Process
by: Junhui Xiao, et al.
Published: (2020-07-01)

Raman Spectroscopy and Spectral Signatures of AlScN/Al<sub>2</sub>O<sub>3</sub>
by: Dmytro Solonenko, et al.
Published: (2022-11-01)

Al<sub>1−x</sub>Sc<sub>x</sub>N Thin Films at High Temperatures: Sc-Dependent Instability and Anomalous Thermal Expansion
by: Niklas Wolff, et al.
Published: (2022-08-01)

Effect of Substrate-RF on Sub-200 nm Al<sub>0.7</sub>Sc<sub>0.3</sub>N Thin Films
by: Michele Pirro, et al.
Published: (2022-05-01)

Vertical and Lateral Etch Survey of Ferroelectric AlN/Al<sub>1−x</sub>Sc<sub>x</sub>N in Aqueous KOH Solutions
by: Zichen Tang, et al.
Published: (2022-07-01)

<i>C</i>-Axis Textured, 2–3 μm Thick Al<sub>0.75</sub>Sc<sub>0.25</sub>N Films Grown on Chemically Formed TiN/Ti Seeding Layers for MEMS Applications
by: Asaf Cohen, et al.
Published: (2022-09-01)

Structural and Optical Properties of Defected and Exotic Calcium Monochalcogenide Nanoparticles: Insights from DFT and TD-DFT Calculations
by: Panagiotis G. Moustris, et al.
Published: (2025-04-01)

High-Quality Single Crystalline Sc<sub>0.37</sub>Al<sub>0.63</sub>N Thin Films Enabled by Precise Tuning of III/N Atomic Flux Ratio during Molecular Beam Epitaxy
by: Yuhao Yin, et al.
Published: (2024-09-01)

Compensation of the Stress Gradient in Physical Vapor Deposited Al<sub>1−x</sub>Sc<sub>x</sub>N Films for Microelectromechanical Systems with Low Out-of-Plane Bending
by: Rossiny Beaucejour, et al.
Published: (2022-07-01)

Multi-Technique Approach for Work Function Exploration of Sc<sub>2</sub>O<sub>3</sub> Thin Films
by: Alessio Mezzi, et al.
Published: (2023-04-01)

In‐Grain Ferroelectric Switching in Sub‐5 nm Thin Al0.74Sc0.26N Films at 1 V
by: Georg Schönweger, et al.
Published: (2023-09-01)

Single-Crystal Structure of HP-Sc<sub>2</sub>TeO<sub>6</sub> Prepared by High-Pressure/High-Temperature Synthesis
by: Raimund Ziegler, et al.
Published: (2021-12-01)

Stepped-Tube Backside Cavity Piezoelectric Ultrasound Transducer Based on Sc<sub>0.2</sub>AI<sub>0.8</sub>N Thin Films
by: Xiaobao Li, et al.
Published: (2023-12-01)

Theoretical Insight into B–C Chemical Bonding in <i>Closo</i>-Borate [B<sub>n</sub>H<sub>n−1</sub>CH<sub>3</sub>]<sup>2−</sup> (n = 6, 10, 12) and Monocarborane [CB<sub>n</sub>H<sub>n</sub>CH<sub>3</sub>]<sup>−</sup> (n = 5, 9, 11) Anions
by: Ilya N. Klyukin, et al.
Published: (2022-10-01)

Crystal Chemistry and First Principles Studies of Novel Superhard Tetragonal C<sub>7</sub>, C<sub>5</sub>N<sub>2</sub>, and C<sub>3</sub>N<sub>4</sub>
by: Samir F. Matar, et al.
Published: (2023-07-01)

Investigation of Elastic Properties of Sc Doped AlN: A <i>First principles</i> and Experimental Approach
by: Jyothilakshmi Rudresh, et al.
Published: (2023-12-01)

Novel Superhard Boron Nitrides, B<sub>2</sub>N<sub>3</sub> and B<sub>3</sub>N<sub>3</sub>: Crystal Chemistry and First-Principles Studies
by: Samir F. Matar, et al.
Published: (2024-08-01)

Structural, Electronic, and Optical Properties of Wurtzite <i>V</i><sub>x</sub><i>Al</i><sub>1−x</sub><i>N</i> Alloys: A First-Principles Study
by: Gene Elizabeth Escorcia-Salas, et al.
Published: (2023-07-01)

Stabilization of Zn(IV) and N<sub>12</sub> backbone in Zn(N<sub>12</sub>): A quantum-chemical study by DFT method
by: D. V. Chachkov, et al.
Published: (2025-03-01)

Enhancing thermoelectric properties of ScN films through twin domains
by: J. More-Chevalier, et al.
Published: (2025-01-01)

Synthesis of DOTA-Based <sup>43</sup>Sc Radiopharmaceuticals Using Cyclotron-Produced <sup>43</sup>Sc as Exemplified by [<sup>43</sup>Sc]Sc-PSMA-617 for PSMA PET Imaging
by: Jason P. Meier, et al.
Published: (2025-06-01)

Thermoelectric efficiency enhancement in ScN-based multilayers by Nb diffusion-driven doping
by: Joris More-Chevalier, et al.
Published: (2025-09-01)

Natural bond orbital analysis of dication magnesium complexes [Mg(H<sub>2</sub>O)<sub>6</sub>]<sup>2+</sup> and [[Mg(H<sub>2</sub>O)<sub>6</sub>](H<sub>2</sub>O)<sub>n</sub>]<sup>2+</sup>; n=1-4
by: Ganesh Prasad Tiwari, et al.
Published: (2023-03-01)

Mechanisms for Catalytic CO Oxidation on SiAu<sub>n</sub> (<i>n</i> = 1–5) Cluster
by: Yang Zhang, et al.
Published: (2023-02-01)

Theoretical Modeling of B<sub>12</sub>N<sub>12</sub> Nanocage for the Effective Removal of Paracetamol from Drinking Water
by: Kainat, et al.
Published: (2023-09-01)

H(N3)dap (Hdap = 2,6-Diaminopurine) Recognition by Cu<sub>2</sub>(EGTA): Structure, Physical Properties, and Density Functional Theory Calculations of [Cu<sub>4</sub>(μ-EGTA)<sub>2</sub>(μ-H(N3)dap)<sub>2</sub>(H<sub>2</sub>O)<sub>2</sub>]·7H<sub>2</sub>O
by: Homa Mousavi, et al.
Published: (2023-08-01)

From K<sub>6</sub>[Re<sub>6−x</sub>Mo<sub>x</sub>S<sub>8</sub>(CN)<sub>5</sub>] Solid Solution to Individual Cluster Complexes: Separation and Investigation of [Re<sub>4</sub>Mo<sub>2</sub>S<sub>8</sub>(CN)<sub>6</sub>]<sup>n−</sup> and [Re<sub>3</sub>Mo<sub>3</sub>S<sub>8</sub>(CN)<sub>6</sub>]<sup>n−</sup> Heterometallic Clusters
by: Tatiana I. Lappi, et al.
Published: (2023-08-01)

Tuning Ag Loading and Particle Size in Ag@g-C<sub>3</sub>N<sub>4</sub> Photocatalysts for Selective CO<sub>2</sub> Conversion to CO and CH<sub>4</sub>
by: Shicheng Liu, et al.
Published: (2025-09-01)

Optical Properties of a Tapered Optical Fiber Coated with Alkanes Doped with Fe<sub>3</sub>O<sub>4</sub> Nanoparticles
by: Karol A. Stasiewicz, et al.
Published: (2022-10-01)

Many-Body Effects in FeN<sub>4</sub> Center Embedded in Graphene
by: Andrew Allerdt, et al.
Published: (2020-04-01)

Effect of Substitutional Metallic Impurities on the Optical Absorption Properties of TiO<sub>2</sub>
by: Eduardo Cisternas, et al.
Published: (2024-07-01)

DFT Insight to Ag<sub>2</sub>O Modified InN as SF<sub>6</sub>-N<sub>2</sub> Mixture Decomposition Components Detector
by: Haibo Dong, et al.
Published: (2022-08-01)

A Theoretical Study of Fe Adsorbed on Pure and Nonmetal (N, F, P, S, Cl)-Doped Ti<sub>3</sub>C<sub>2</sub>O<sub>2</sub> for Electrocatalytic Nitrogen Reduction
by: Heng Luo, et al.
Published: (2022-03-01)

Effect of Copper Doping on Electronic Structure and Optical Absorption of Cd<sub>33</sub>Se<sub>33</sub> Quantum Dots
by: Fengai Zhao, et al.
Published: (2021-09-01)

Study of Scandium Based Ohmic Contacts to AlGaN/GaN Heterostructures
by: Grzegorz Ilgiewicz, et al.
Published: (2021-01-01)

Investigation of the geometry and electronic structure of endohedral complexes Pd<sub>n</sub>@C<sub>60</sub>, n=1,…,4, by quantum chemistry methods
by: G. E. Gal’pern, et al.
Published: (2011-12-01)

Structural Evidence for Pnictogen-Centered Lewis Acidity in Cationic Platinum-Stibine Complexes Featuring Pendent Amino or Ammonium Groups
by: Roberta R. Rodrigues, et al.
Published: (2021-04-01)

Rare‐Earth Substitution Induced Symmetry Breaking for The First Sc‐Based Nonlinear Optical Chalcogenide with High‐Performance
by: Chen‐Yi Zhao, et al.
Published: (2025-02-01)

Quantum Chemistry Study on the Structures and Electronic Properties of Bimetallic Ca<sub>2</sub>-Doped Magnesium Ca<sub>2</sub>Mg<i><sub>n</sub></i> (<i>n</i> = 1–15) Clusters
by: Chenggang Li, et al.
Published: (2022-05-01)

Si <sub>3</sub>N <sub>4</sub>-Based Integrated Optical Analog Signal Processor and Its Application in RF Photonic Frontend
by: Hongchen Yu, et al.
Published: (2015-01-01)