Computational methods in their application to optical materials

Fast development of computer facilities and quantum chemical calculations made computational materials science be a very important tool in modern research aimed at design, development and understanding of novel functional materials with enhanced performance. This special issue is focused on applications of various computational methods to the description of physical properties of optical materials. Density Functional Theory (DFT)-based computational techniques, semiempirical crystal field models, machine learning and other tools used for explanation of experimental results, deeper understanding of optical materials properties and smart search for new materials with advanced characteristics are discussed in the special issue papers. All authors of these selected papers are well-known scientists who made solid contributions to their respective fields of research. Wide range of presented methods and approaches, together with broad scope of the considered materials and phenomena (phosphors, optical thermometers, radiative and non-radiative transitions) will make this collection of papers an interesting and valuable source of scientific information for an audience ranging from postgraduate students to experienced researchersCorrected Proo

Effect of Covalence and Degree of Cation Order on the Luminous Efficacy of Mn4+ Luminescence in the Double Perovskites, Ba2BTaO6 (B = Y, Lu, Sc)

The spectroscopic properties of the Mn4+ ion are investigated in the series of isostructural double perovskite compounds, Ba2BTaO6 (B = Y, Lu, Sc). A comparison of these properties highlights the influence of covalent bonding within the perovskite framework and the degree of order between the B3+–Ta cations on the energy and intensity of the Mn4+2E → 4A2 emission transition (R-line). These two parameters of the emission spectrum are of importance for practical application since they determine the phosphor luminous efficacy. The influence of covalent bonding within the corner shared BO6/2 and TaO6/2 perovskite framework on the energy of the R-line energy is investigated. From the spectroscopic data, we have derived information on the influence of the degree of order between the B3+ and Ta5+ cations on the intensity of the R-line. The lowest energy and the highest intensity of the R-line are found in the double perovskite, Ba2ScTaO6. The purpose of this work is to propose for first time an explanation of these effects in the considered double perovskites. The obtained results are useful guidelines for practical improvement and tuning of key parameters of phosphors to the desired values

First Principles Calculations of Atomic and Electronic Structure of Ti3+Al- and Ti2+Al-Doped YAlO3

M.G.B. appreciates support from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01) offered by the Chongqing University of Posts and Telecommunications (CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. This study was supported by a grant from Latvian Research Council No. LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2.In this paper, the density functional theory accompanied with linear combination of atomic orbitals (LCAO) method is applied to study the atomic and electronic structure of the Ti3+ and Ti2+ ions substituted for the host Al atom in orthorhombic Pbnm bulk YAlO3 crystals. The disordered crystalline structure of YAlO3 was modelled in a large supercell containing 160 atoms, allowing simulation of a substitutional dopant with a concentration of about 3%. In the case of the Ti2+-doped YAlO3, compensated F-center (oxygen vacancy with two trapped electrons) is inserted close to the Ti to make the unit cell neutral. Changes of the interatomic distances and angles between the chemical bonds in the defect-containing lattices were analyzed and quantified. The positions of various defect levels in the host band gap were determined. © 2021 by the authors. Licensee MDPI, Basel, Switzerland. Published under the CC BY 4.0 license.Chongqing Recruitment Program for 100 Overseas Innovative Talents (grant no. 2015013), the Program for the Foreign Experts (grant no. W2017011), Wenfeng High-end Talents Project (grant no. W2016-01), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), NCN project 2018/31/B/ST4/00924; Latvian Council of Science LZP-2018/1-0214 (for AIP). Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Program H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under Grant Agreement No. 739508, project CAMART2

High-throughput first-principles calculations as a powerful guiding tool for materials engineering: Case study of the AB2X4 (A = Be, Mg, Ca, Sr, ba; B = Al, Ga, in; X = O, S) spinel compounds

Modern methods of theoretical and experimental materials engineering can be greatly facilitated by reliably established guiding trends that set directions for a smart search for new materials with enhanced performance. Those trends can be derived from a thorough analysis of large arrays of the experimental data, obtained both experimentally and theoretically. In the present paper, the structural, elastic, and electronic properties of 30 spinel compounds AB 2 X 4 (A = Be, Mg, Ca, Sr, Ba; B = Al, Ga, In; X = O, S) were investigated using the CRYSTAL14 program. For the first time the lattice constants, bulk moduli, band gaps and density of states for these 30 spinels were systematically calculated and analyzed. Influence of the cation and anion variation on the above-mentioned properties was highlighted. Several relations between lattice constants, bulk modulus and ionic radii, electronegativities of constituting ions were found. Several linear equations are proposed, which provide a convenient way to predict the lattice constants and bulk moduli of isostructural spinels. © 201

Ca1_xLixAl1_xSi1+xN3：Eu2+ solid solutions as broadband,color-tunable and thermally robust red phosphors for superior color rendition white light-emitting diodes

日前，我院解荣军教授及其合作者在半导体照明用稀土掺杂氮化物发光材料研究上取得突破性进展。稀土发光材料是半导体照明技术中最为关键的核心材料之一，决定了半导体照明器件的发光效率、显色指数、色温和可靠性等重要性能。解荣军教授及其合作者在长期研究氮化物发光材料及半导体照明器件的工作基础上，巧妙地通过发光材料的晶体结构局域调控和能带工程设计，研究和开发了具有宽谱发射、光谱可控的高可靠性氮化物固溶体红色发光材料，成功解决了半导体照明技术中的重要科学问题和关键技术难题。该论文的第一作者为中国计量大学光学与电子技术学院的王乐副教授，解荣军和王乐为共同通讯作者，厦门大学为第一通讯单位。合作单位还有日本国立材料研究所、重庆邮电大学和台湾大学。由于文章具有创新性和重要性，被选为当期封面文章。【Abstract】Color rendition, luminous efficacy and reliability are three key technical parameters for white light-emitting diodes (wLEDs) that are dominantly determined by down-conversion phosphors. However, there is usually an inevitable trade-off between color rendition and luminescence efficacy because the spectrum of red phosphor (that is, spectral broadness and position) cannot satisfy them simultaneously. In this work, we report a very promising red phosphor that can minimize the aforementioned trade-off via structure and band-gap engineering, achieved by introducing isostructural LiSi2N3 into CaAlSiN3:Eu2+. The solid solution phosphors show both substantial spectra broadening (88→117 nm) and blueshift (652→642 nm), along with a significant improvement in thermal quenching (only a 6% reduction at 150 °C), which are strongly associated with electronic and crystal structure evolutions. The broadband and robust red phosphor thus enables fabrication of super-high color rendering wLEDs (Ra=95 and R9=96) concurrently with the maintenance of a high-luminous efficacy (101 lm W−1), validating its superiority in high-performance solid state lightings over currently used red phosphors.We are grateful for the financial support from the JSPS KAKENHI (No. 23560811), the National Natural Science Foundation of China (Nos. 51272259, 61575182, 5157223 and 51561135015), the Natural Science Foundation of Zhejiang Province (No. Y16F050012) and the Taiwan Science and Technology Authority (No. ‘MOST’ 104-2113-M-002-012-MY3 and No. 104-2119-M-002-027-MY3)

Aluminate red phosphor in light-emitting diodes : theoretical calculations, charge varieties and high-pressure luminescence analysis

This work was supported by the Ministry of Science and Technology of Taiwan (Contract Nos. MOST 104-2113-M- 002-012-MY3 and MOST 104-2923-M-002-007-MY3). This research was also supported by National Centre for Re- search and Development, Poland (Grant No. PL- TW2/8/2015).Searching for a non-rare earth-based oxide red-emitting phosphor is crucial for phosphor-converted light- emitting diodes (LEDs). In this study, we optimized a blue and UV-light excited Sr4Al14O25:Mn phosphor exhibiting red emission peaked at ~653 nm, which was successfully synthesized by solid-state reaction. The crystal structure, micromorphology, and luminescent properties of Sr4Al14O25:Mn phosphors were characterized by X-ray Rietveld refinement, high-resolution transmission electron microscopy, and photoluminescence spectra. The band gap and electronic structure of Sr4Al14O25 were analyzed by density functional theory calculation using the hybrid exchange- correlation functional. The crystal field environment effect of Al sites from introducing activator Mn ions was investigated with the aid of Raman 27Al nuclear magnetic resonance spectra and electron spin resonance. The pressure dependent on the luminescent properties and decay time of this compound were presented. The tricolor display spectrum by combining blue InGaN chips, commercial β-SiAlON:Eu2+ green phosphor, and Sr4Al14O25:Mn red phosphor were evaluated for commercial applications: using the present Sr4Al14O25:Mn red phosphor converted LED as backlighting source.PostprintPeer reviewe

Contributions from SUSY-FCNC couplings to the interpretation of the HyperCP events for the decay \Sigma^+ \to p \mu^+ \mu^-

The observation of three events for the decay $\Sigma^+ \to p \mu^+ \mu^-$ with a dimuon invariant mass of $214.3\pm0.5$MeV by the HyperCP collaboration imply that a new particle X may be needed to explain the observed dimuon invariant mass distribution. We show that there are regions in the SUSY-FCNC parameter space where the $A^0_1$ in the NMSSM can be used to explain the HyperCP events without contradicting all the existing constraints from the measurements of the kaon decays, and the constraints from the $K^0-\bar{K}^0$ mixing are automatically satisfied once the constraints from kaon decays are satisfied.Comment: 18 pages, 7 figure

A review of combined advanced oxidation technologies for the removal of organic pollutants from water

Water pollution through natural and anthropogenic activities has become a global problem causing short-and long-term impact on human and ecosystems. Substantial quantity of individual or mixtures of organic pollutants enter the surface water via point and nonpoint sources and thus affect the quality of freshwater. These pollutants are known to be toxic and difficult to remove by mere biological treatment. To date, most researches on the removal of organic pollutants from wastewater were based on the exploitation of individual treatment process. This single-treatment technology has inherent challenges and shortcomings with respect to efficiency and economics. Thus, application of two advanced treatment technologies characterized with high efficiency with respect to removal of primary and disinfection by-products in wastewater is desirable. This review article focuses on the application of integrated technologies such as electrohydraulic discharge with heterogeneous photocatalysts or sonophotocatalysis to remove target pollutants. The information gathered from more than 100 published articles, mostly laboratories studies, shows that process integration effectively remove and degrade recalcitrant toxic contaminants in wastewater better than single-technology processing. This review recommends an improvement on this technology (integrated electrohydraulic discharge with heterogeneous photocatalysts) viz-a-vis cost reduction in order to make it accessible and available in the rural and semi-urban settlement. Further recommendation includes development of an economic model to establish the cost implications of the combined technology. Proper monitoring, enforcement of the existing environmental regulations, and upgrading of current wastewater treatment plants with additional treatment steps such as photocatalysis and ozonation will greatly assist in the removal of environmental toxicants

Prevalence and trend of hepatitis C virus infection among blood donors in Chinese mainland: a systematic review and meta-analysis

<p>Abstract</p> <p>Background</p> <p>Blood transfusion is one of the most common transmission pathways of hepatitis C virus (HCV). This paper aims to provide a comprehensive and reliable tabulation of available data on the epidemiological characteristics and risk factors for HCV infection among blood donors in Chinese mainland, so as to help make prevention strategies and guide further research.</p> <p>Methods</p> <p>A systematic review was constructed based on the computerized literature database. Infection rates and 95% confidence intervals (95% CI) were calculated using the approximate normal distribution model. Odds ratios and 95% CI were calculated by fixed or random effects models. Data manipulation and statistical analyses were performed using STATA 10.0 and ArcGIS 9.3 was used for map construction.</p> <p>Results</p> <p>Two hundred and sixty-five studies met our inclusion criteria. The pooled prevalence of HCV infection among blood donors in Chinese mainland was 8.68% (95% CI: 8.01%-9.39%), and the epidemic was severer in North and Central China, especially in Henan and Hebei. While a significant lower rate was found in Yunnan. Notably, before 1998 the pooled prevalence of HCV infection was 12.87% (95%CI: 11.25%-14.56%) among blood donors, but decreased to 1.71% (95%CI: 1.43%-1.99%) after 1998. No significant difference was found in HCV infection rates between male and female blood donors, or among different blood type donors. The prevalence of HCV infection was found to increase with age. During 1994-1995, the prevalence rate reached the highest with a percentage of 15.78% (95%CI: 12.21%-19.75%), and showed a decreasing trend in the following years. A significant difference was found among groups with different blood donation types, Plasma donors had a relatively higher prevalence than whole blood donors of HCV infection (33.95% <it>vs </it>7.9%).</p> <p>Conclusions</p> <p>The prevalence of HCV infection has rapidly decreased since 1998 and kept a low level in recent years, but some provinces showed relatively higher prevalence than the general population. It is urgent to make efficient measures to prevent HCV secondary transmission and control chronic progress, and the key to reduce the HCV incidence among blood donors is to encourage true voluntary blood donors, strictly implement blood donation law, and avoid cross-infection.</p