Accurate computations to simulate the phosphorescence spectra of large transition complexes: simulated colors match experiment

2019 ◽  
Vol 43 (30) ◽  
pp. 11903-11911 ◽  
Author(s):  
Adrien Stoliaroff ◽  
Jérémy Rio ◽  
Camille Latouche
Keyword(s):  
Ab Initio ◽  
Luminescence Properties ◽  
Accurate Computations ◽  
Transition Complexes ◽  
Phosphorescence Spectra

Herein, an ab initio investigation on the luminescence properties of three iridium(iii) complexes is reported.

The lowest triplet states of bridged cis-2,2′-bithiophenes – theory vs. experiment

2015 ◽  
Vol 17 (7) ◽  
pp. 5328-5337 ◽  
Author(s):  
Marcin Andrzejak ◽  
Dariusz W. Szczepanik ◽  
Łukasz Orzeł
Keyword(s):  
Ab Initio ◽  
Theoretical Modeling ◽  
Triplet States ◽  
High Level ◽  
Phosphorescence Spectra

High level ab initio calculations, theoretical modeling, and experimental reinvestigation lead to quantitative reproduction of the phosphorescence spectra of three bridged cis-2,2′-bithiophenes.

scholarly journals Luminescence properties and site occupancy of Ce3+ in Ba2SiO4: a combined experimental and ab initio study

RSC Advances ◽  
2017 ◽  
Vol 7 (41) ◽  
pp. 25685-25693 ◽  
Author(s):  
Litian Lin ◽  
Xiaoxiao Huang ◽  
Rui Shi ◽  
Weijie Zhou ◽  
Yan Huang ◽  
...  
Keyword(s):  
Ab Initio ◽  
Site Occupancy ◽  
Luminescence Properties ◽  
Ab Initio Study

Luminescence properties of Ce3+ in Ba2SiO4 were investigated by a combination of experimental and ab initio methods.

scholarly journals Ab initio theoretical study of luminescence properties of Pr3+-doped Lu2O3

2011 ◽  
Vol 129 (3-5) ◽  
pp. 545-554 ◽  
Author(s):  
José Luis Pascual ◽  
Zoila Barandiarán ◽  
Luis Seijo
Keyword(s):  
Ab Initio ◽  
Theoretical Study ◽  
Luminescence Properties

Long Lasting Phosphorescence in Mn2+-Activeted ZnO-B2O3 Glass

2014 ◽  
Vol 875-877 ◽  
pp. 54-58
Author(s):  
Zhi Hong Lian ◽  
Qiang Su
Keyword(s):  
Decay Curve ◽  
Red Light ◽  
Special Kind ◽  
Luminescence Properties ◽  
Thermostimulated Luminescence ◽  
Luminescence Centers ◽  
Naked Eye ◽  
Phosphorescence Spectra

Mn2+ activated ZnO-B2O3 glasses show bright and long-lasting phosphorescence (LLP). After irradiation by 254nm light, a visible red light with dominating peak at 600nm can be observed with the naked eye in the dark for up to 12h after removal of the activating light. We examined the luminescence properties using fluorescence, phosphorescence spectra and thermostimulated luminescence (TL). This phosphorescence arises from d-d transitions of Mn2+ ions. The thermostimulated luminescence (TL) intensity increases with the increasing of Mn2+ concentration from 1×10-3 mol % to 1×10-1 mol %. The decay curve of the LLP is consistent with the TL releasing velocity raised from defects of 420K. Based on the fact, we suggest that LLP is a special kind of thermostimulate luminescence. The storage and releasing of energy is closely associated with properties of defects, while the properties of LLP are related to both the defects and luminescence centers.

Experimental and ab Initio Study of Catena(bis(μ2-iodo)-6-methylquinoline-copper(I)) under Pressure: Synthesis, Crystal Structure, Electronic, and Luminescence Properties

2016 ◽  
Vol 55 (15) ◽  
pp. 7476-7484 ◽  
Author(s):  
Amagoia Aguirrechu-Comerón ◽  
Rita Hernández-Molina ◽  
Plácida Rodríguez-Hernández ◽  
Alfonso Muñoz ◽  
Ulises R. Rodríguez-Mendoza ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Ab Initio ◽  
Luminescence Properties ◽  
Ab Initio Study ◽  
Pressure Synthesis

scholarly journals DFT vs. TDDFT vs. TDA to simulate phosphorescence spectra of Pt- and Ir-based complexes

2021 ◽  
Author(s):  
Romain Schira ◽  
Camille Latouche
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Luminescence Properties ◽  
Phosphorescence Spectra

A quantum investigation of the optical (mainly luminescence) properties of twelve transition metal complexes using DFT, TDDFT and TDA computations is presented. Unrestricted DFT and TDA outperform TDDFT for the investigated complexes especially when an Ir centre is present.

Luminescence from individual dislocations in II-VI and III-V semiconductors

1991 ◽  
Vol 49 ◽  
pp. 834-835
Author(s):  
J W Steeds
Keyword(s):  
Group Iv ◽  
Luminescence Properties ◽  
Carrier Recombination ◽  
Transmission Electron ◽  
Wide Range ◽  
Basic Physics ◽  
Semiconducting Compounds ◽  
Diamond Group ◽  
Non Destructive ◽  
Technological Significance

There is a wide range of experimental results related to dislocations in diamond, group IV, II-VI, III-V semiconducting compounds, but few of these come from isolated, well-characterized individual dislocations. We are here concerned with only those results obtained in a transmission electron microscope so that the dislocations responsible were individually imaged. The luminescence properties of the dislocations were studied by cathodoluminescence performed at low temperatures (~30K) achieved by liquid helium cooling. Both spectra and monochromatic cathodoluminescence images have been obtained, in some cases as a function of temperature.There are two aspects of this work. One is mainly of technological significance. By understanding the luminescence properties of dislocations in epitaxial structures, future non-destructive evaluation will be enhanced. The second aim is to arrive at a good detailed understanding of the basic physics associated with carrier recombination near dislocations as revealed by local luminescence properties.

Ab initio band theory approach to electron energy loss near edge structures

1988 ◽  
Vol 46 ◽  
pp. 506-507
Author(s):  
Xudong Weng ◽  
O.F. Sankey ◽  
Peter Rez
Keyword(s):  
Ab Initio ◽  
Local Density ◽  
Interpolation Method ◽  
Atomic Orbital ◽  
Plane Waves ◽  
Large Set ◽  
Theory Approach ◽  
Band Theory ◽  
Atomic Orbitals ◽  
Pseudopotential Calculations

Single electron band structure techniques have been applied successfully to the interpretation of the near edge structures of metals and other materials. Among various band theories, the linear combination of atomic orbital (LCAO) method is especially simple and interpretable. The commonly used empirical LCAO method is mainly an interpolation method, where the energies and wave functions of atomic orbitals are adjusted in order to fit experimental or more accurately determined electron states. To achieve better accuracy, the size of calculation has to be expanded, for example, to include excited states and more-distant-neighboring atoms. This tends to sacrifice the simplicity and interpretability of the method.In this paper. we adopt an ab initio scheme which incorporates the conceptual advantage of the LCAO method with the accuracy of ab initio pseudopotential calculations. The so called pscudo-atomic-orbitals (PAO's), computed from a free atom within the local-density approximation and the pseudopotential approximation, are used as the basis of expansion, replacing the usually very large set of plane waves in the conventional pseudopotential method. These PAO's however, do not consist of a rigorously complete set of orthonormal states.

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