scholarly journals Electronic structure and optical properties of CdSxSe1−x solid solution nanostructures from X-ray absorption near edge structure, X-ray excited optical luminescence, and density functional theory investigations

2014 ◽  
Vol 116 (19) ◽  
pp. 193709 ◽  
Author(s):  
M. W. Murphy ◽  
Y. M. Yiu ◽  
M. J. Ward ◽  
L. Liu ◽  
Y. Hu ◽  
...  
Keyword(s):  
Solid Solution ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Functional Theory ◽  
Edge Structure ◽  
X Ray ◽  
Optical Luminescence ◽  
X Ray Absorption

scholarly journals Oxygen vacancies induced photoluminescence in $$\hbox {SrZnO}_2$$ nanophosphors probed by theoretical and experimental analysis

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Manju ◽  
Megha Jain ◽  
Saibabu Madas ◽  
Pargam Vashishtha ◽  
Parasmani Rajput ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Defect States ◽  
Functional Theory ◽  
Edge Structure ◽  
X Ray ◽  
New Energy ◽  
X Ray Absorption

Abstract We report, for the first time, the influence of oxygen vacancies on band structure and local electronic structure of $$\hbox {SrZnO}_2$$ SrZnO 2 (SZO) nanophosphors by combined first principle calculations based on density functional theory and full multiple scattering theory, correlated with experimental results obtained from X-ray absorption and photoluminescence spectroscopies. The band structure analysis from density functional theory revealed the formation of new energy states in the forbidden gap due to introduction of oxygen vacancies in the system, thereby causing disruption in intrinsic symmetry and altering bond lengths in SZO system. These defect states are anticipated as origin of observed photoluminescence in SZO nanophosphors. The experimental X-ray absorption near edge structure (XANES) at Zn and Sr K-edges were successfully imitated by simulated XANES obtained after removing oxygen atoms around Zn and Sr cores, which affirmed the presence and signature of oxygen vacancies on near edge structure.

Electronic structure of twisted and planar rubrene molecules: a density functional study

2018 ◽  
Vol 20 (27) ◽  
pp. 18623-18629 ◽  
Author(s):  
T. Mukherjee ◽  
Sumona Sinha ◽  
M. Mukherjee
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Of States ◽  
Electron Density Distribution ◽  
Density Functional ◽  
Functional Study ◽  
Functional Theory ◽  
X Ray ◽  
Homo And Lumo ◽  
X Ray Absorption

X-ray absorption spectra (XAS), the density of states (DOS) and the electron density distribution of the HOMO and LUMO for flat and twisted rubrene molecules have been calculated using density functional theory (DFT).

Solid energy calibration standards for PK-edge XANES: electronic structure analysis of PPh4Br

2018 ◽  
Vol 25 (2) ◽  
pp. 529-536 ◽  
Author(s):  
Anastasia V. Blake ◽  
Haochuan Wei ◽  
Courtney M. Donahue ◽  
Kyounghoon Lee ◽  
Jason M. Keith ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Energy Calibration ◽  
Functional Theory ◽  
Calibration Standards ◽  
X Ray ◽  
X Ray Absorption ◽  
Edge Feature

PK-edge X-ray absorption near-edge structure (XANES) spectroscopy is a powerful method for analyzing the electronic structure of organic and inorganic phosphorus compounds. Like all XANES experiments, PK-edge XANES requires well defined and readily accessible calibration standards for energy referencing so that spectra collected at different beamlines or under different conditions can be compared. This is especially true for ligandK-edge X-ray absorption spectroscopy, which has well established energy calibration standards for Cl (Cs2CuCl4) and S (Na2S2O3·5H2O), but not neighboring P. This paper presents a review of common PK-edge XANES energy calibration standards and analysis of PPh4Br as a potential alternative. The PK-edge XANES region of commercially available PPh4Br revealed a single, highly resolved pre-edge feature with a maximum at 2146.96 eV. PPh4Br also showed no evidence of photodecomposition when repeatedly scanned over the course of several days. In contrast, we found that PPh3rapidly decomposes under identical conditions. Density functional theory calculations performed on PPh3and PPh4+revealed large differences in the molecular orbital energies that were ascribed to differences in the phosphorus oxidation state (IIIversusV) and molecular charge (neutralversus+1). Time-dependent density functional theory calculations corroborated the experimental data and allowed the spectral features to be assigned. The first pre-edge feature in the PK-edge XANES spectrum of PPh4Br was assigned to P 1s → P-C π* transitions, whereas those at higher energy were P 1s → P-C σ*. Overall, the analysis suggests that PPh4Br is an excellent alternative to other solid energy calibration standards commonly used in PK-edge XANES experiments.

scholarly journals Investigation of nickel lattice sites in diamond: Density functional theory and x-ray absorption near-edge structure experiments

2012 ◽  
Vol 86 (5) ◽  
Author(s):  
Etienne Gheeraert ◽  
Amit Kumar ◽  
Etienne Bustarret ◽  
Laurent Ranno ◽  
Laurence Magaud ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Edge Structure ◽  
X Ray ◽  
X Ray Absorption

scholarly journals Gauging aromatic conjugation and charge delocalization in the aryl silanes PhnSiH4−n (n = 0–4), with silicon K-edge XAS and TDDFT

2020 ◽  
Vol 49 (37) ◽  
pp. 13176-13184
Author(s):  
Nicholas A. Phillips ◽  
Patrick W. Smith ◽  
T. Don Tilley ◽  
Stefan G. Minasian
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Absorption Spectra ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Charge Delocalization ◽  
X Ray ◽  
X Ray Absorption ◽  
Dependent Density

Si K-edge X-ray absorption spectra (XAS) have been measured experimentally and calculated using time-dependent density functional theory (TDDFT) to investigate electronic structure in aryl silanes, PhnSiH4−n (n = 0–4).

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