A5055568340- Crystal Structures and Properties
- X-ray Diffraction in Crystallography
- Crystallization and Solubility Studies
- Solid-state spectroscopy and crystallography
- Nonlinear Optical Materials Research
- High-pressure geophysics and materials
- Luminescence Properties of Advanced Materials
- Advanced Chemical Physics Studies
- Photorefractive and Nonlinear Optics
- Boron and Carbon Nanomaterials Research
- Graphene research and applications
- Carbon Nanotubes in Composites
- Bariatric Surgery and Outcomes
- Perovskite Materials and Applications
- Glass properties and applications
- Chalcogenide Semiconductor Thin Films
- Catalytic Processes in Materials Science
- Inorganic Fluorides and Related Compounds
- Advanced Condensed Matter Physics
- Electronic and Structural Properties of Oxides
- Body Contouring and Surgery
- Advanced Photocatalysis Techniques
- Mineralogy and Gemology Studies
- Solid State Laser Technologies
- Gas Sensing Nanomaterials and Sensors
Tamkang University
2016-2025
Taipei Tzu Chi Hospital
2020-2024
Tzu Chi University
2023-2024
AU Optronics (Taiwan)
2017-2024
National Taiwan University
2021-2022
MediaTek (Taiwan)
2020
National Taiwan University Hospital
2017-2019
Xinjiang Technical Institute of Physics & Chemistry
2014-2017
Chinese Academy of Sciences
2000-2017
China Medical University Hospital
2012-2016
Electronic structure calculations of $\ensuremath{\beta}\ensuremath{-}{\mathrm{BaB}}_{2}{\mathrm{O}}_{4}$ from first principles are performed based on a plane-wave pseudopotential method, and the linear optical properties then obtained. The static second-harmonic generation (SHG) coefficients calculated at independent-particle level with formalism originally given by Aversa Sipe [Phys. Rev. B 52, 14 636 (1995)] later rearranged Rashkeev et al. 57, 3905 (1998)] to explicitly show Kleinman's...
With the development of laser technology and related scientific fields, understanding structure–property relationships in nonlinear optical (NLO) crystals is becoming more important. In this article, first-principles studies based on density functional theory, their applications to elucidate microscopic origins linear NLO properties crystals, are reviewed. The ab initio approaches have ability accurately predict developed analysis tools vital investigating intrinsic mechanism. This has...
Abstract Spin engineering is a promising way to modulate the interaction between metal d‐orbital and intermediates thus enhance catalytic kinetics. Herein, an innovative strategy reported spin state of Co by regulating its coordinating environment. o‐c‐CoSe 2 ‐Ni prepared as pre‐catalyst, then in situ electrochemical impedance spectroscopy (EIS) Raman are employed prove phase transition, CoOOH/Co 3 O 4 formed on surface active sites. In hybrid water electrolysis, voltage has negative shift,...
Through three case studies, plane wave pseudopotential density functional theory calculations are performed to investigate the mechanism of second harmonic generation (SHG) nonlinear optical materials. We want know how SHG coefficients affected by: (1) anion substitution in $\mathrm{AgGa}{({\mathrm{S}}_{x}{\mathrm{Se}}_{1\ensuremath{-}x})}_{2}$; (2) isomeric effect push-pull benzenes; and (3) length $\ensuremath{\pi}$-conjugate chain polyenes. A sum-over-states type formalism is used for...
The observed reactivity of MgO with water is in apparent conflict theoretical calculations which show that molecular dissociation does not occur on a perfect (001) surface. We have performed ab initio total-energy chemisorption reaction involving reconstruction to form (111) hydroxyl surface strongly preferred \ensuremath{\Delta}E=-90.2 kJ ${\mathrm{mol}}^{\mathrm{\ensuremath{-}}1}$. conclude protonation stabilizes the otherwise unstable and this, bare (001), most stable under ambient conditions.
Birefringence plays a great role in phase matching of the nonlinear optical (NLO) crystals. Small birefringence restricts various crystals from achieving deep-ultraviolet laser output although they exhibit short UV cutoff edges and high second-harmonic generation (SHG) intensities. An access to achieve deeper coherent light through external pressure on NLO crystal, K3B6O10Cl is proposed demonstrated computer experiment based first principles theory. The “hot spot” structure that determine...
Molecular construction using good optically active microscopic units is vital to efficiently explore nonlinear optical (NLO) materials, a type of important optoelectronic functional materials. In this work, we highlight the planar (C3N3O3)3– anion, main fundamental building block in inorganic metal cyanurates, as an outstanding candidate blocks for NLO Several noncentrosymmetric cyanurates containing groups are studied by first-principles calculations first time. It shown that these...
Abstract Two new pyrophosphates nonlinear optical (NLO) materials, Rb 3 PbBi(P 2 O 7 ) ( I and Cs II ), were successfully designed synthesized. Both compounds exhibit large NLO effects birefringences. Material presents the scarce case of possessing coexistence birefringence (0.031 at 1064 nm 0.037 532 nm) second harmonic generation (SHG) response (2.8× potassium dihydrogen phosphate (KDP)) in ultraviolet phosphates its SHG is largest phase‐matching (PM) pyrophosphates. have three‐dimensional...
Pure BaMgSiO4:Eu2+ phosphor, prepared by a solid state reaction method under N2 atmosphere, exhibited strong green emission at 500 nm and weak 405 nm. Heat treatment NH3 atmosphere causes changes in the PL intensity: gradually decreases completely disappears after heat for 3 h, whereas new blue peak, centered 445 nm, appears becomes very strong. The results of analyses with electron paramagnetic resonance (EPR), X-ray photoelectron spectroscopy (XPS), absorption fine structure (XAFS) suggest...
Exploring novel photoelectric functional materials via chemical substitution-oriented design is an effective strategy, which can be expanded to the discovery of high-performance UV nonlinear optical (NLO) materials. Two new NLO pyrophosphates, Rb3BaBi(P2O7)2 (I) and Cs3BaBi(P2O7)2 (II), are rationally developed by a cation substitution technique based on A3PbBi(P2O7)2 (A = Rb Cs), I inherits large second-harmonic generation (SHG) response (exptl 2.5 × KDP; calcd 2.9 KDP) moderate...
Recent advancements in deep learning (DL) have led to the wide adoption of AI applications, such as image recognition [1], de-noising and speech recognition, 5G smartphones. For a satisfactory user experience, there are stringent requirements real-time response smartphone applications. In order meet performance expectations for DL, numerous accelerators (DLA) been proposed DL inference on edge devices [2]–[5]. As depicted Fig. 7.1.1, major challenge designing DLA smartphones is achieving...
Discovering new nonlinear optical (NLO) materials that require an optimization between multiple properties is a time-consuming and high-cost process. To speed up material development, first-principles high-throughput screening pipeline for (FHSP-NLO) combines density functional theory (DFT) codes, linear property calculation data transformation extraction codes has been developed searching promising NLO from crystals collected in the Inorganic Crystal Scientific Structure Database (ICSD)....
Abstract To overcome the low efficiency of overall water splitting, highly effective and stable catalysts are in urgent need, especially for anode oxygen evolution reaction (OER). In this case, nickel selenides appear as good candidates to catalyze OER other substitutable anodic reactions due their high electronic conductivity easily tunable structure meet optimized adsorption ability. Herein, an interesting phase transition from hexagonal NiSe (H‐NiSe) rhombohedral (R‐NiSe) induced by...
Zeolites are microporous aluminosilicate materials used as industrial catalysts, and there is much interest in understanding their catalytic behavior. The adsorption of methanol the catalytically active zeolite chabazite sodalite was examined by performing ab initio calculations within periodic boundary conditions. A direct correlation between structure chemical activation adsorbate found. Methanol protonated without an energy a Brønsted acid site, provided molecule situated eight-ring...
The electronic structures of carbon (C) and boron nitride (BN) nanotubes under a transverse electric field were investigated through the first-principles pseudopotential density-functional theory (DFT) calculations. It was found that band gap modifications occur both in semiconducting C BN an external by inducing semiconductor–metal transition. variations sizes with fields are very different between nanotubes. In nanotube, sharp transition does not until threshold is achieved; on other hand,...
First-principles studies of the linear and nonlinear optical properties for YAl3(BO3)4 (YAB) are presented. Based upon electronic band structure, refractive indices, birefringence, second harmonic generation (SHG) coefficients YAB calculated, which in good agreement with experimental values. In addition, SHG-weighted electron density analysis real-space atom-cutting method adopted to elucidate origin effects YAB. The results show that anionic (BO3) groups have dominant contributions...
Nitrogen modified Sr<sub>2</sub>SiO<sub>4</sub>:Eu<sup>2+</sup> (NSSO) phosphors with novel photoluminescence properties.
Owing to wide infrared (IR) transparency ranges, high laser damage thresholds, and being easy grow in open air, germanates are emerging as promising mid-infrared (mid-IR) nonlinear optical (NLO) materials. However, the NLO materials have not been investigated comprehensively crystals with large second harmonic generation (SHG) response identified. Herein, we used first-principles high-throughput screening pipeline for search excellent from collected inorganic crystal structure database....
With the development of laser technology, nonlinear optical (NLO) crystals with optimal performance are urgently required. Finding new NLO-active units is necessary to expand exploration systems for NLO materials. Herein, a π-conjugated planar hydrogensquarate (HC4O4)− large hyperpolarizabilities and giant polarizability anisotropies identified as unit. On basis this idea, crystal NaHC4O4·H2O found by using first-principles high-throughput screening pipeline materials (FHSP-NLO). It first in...