Pressure modulates the phase stability and physical properties of zinc nitride iodine

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78754-78759 ◽  
Author(s):  
Xiaofeng Li ◽  
Lin Xue ◽  
Lijuan Tang ◽  
Ziyu Hu
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Physical Properties ◽  
Density Function ◽  
Phase Stability ◽  
Chemical Bonding ◽  
Metal Nitride ◽  
Electronic And Optical Properties ◽  
Zinc Nitride ◽  
Bonding Characteristics

To explore new stable phases in metal nitride halides, the structural, electronic and optical properties, and chemical bonding characteristics of Zn2NI under pressure were studied on the basis of crystal structure predicting evolution and density function calculations.

Effect of packing motifs on the energy ranking and electronic properties of putative crystal structures of tricyano-1,4-dithiino[c]-isothiazole

2016 ◽  
Vol 72 (4) ◽  
pp. 562-570 ◽  
Author(s):  
Farren Curtis ◽  
Xiaopeng Wang ◽  
Noa Marom
Keyword(s):  
Crystal Structure ◽  
Optical Properties ◽  
Structure Prediction ◽  
Density Functional ◽  
Crystal Packing ◽  
Crystal Structure Prediction ◽  
Dispersion Interactions ◽  
Blind Test ◽  
Electronic And Optical Properties ◽  
Inclusive Density

We present an analysis of putative structures of tricyano-1,4-dithiino[c]-isothiazole (TCS3), generated within the sixth crystal structure prediction blind test. Typical packing motifs are identified and characterized in terms of distinct patterns of close contacts and regions of electrostatic and dispersion interactions. We find that different dispersion-inclusive density functional theory (DFT) methods systematically favor specific packing motifs, which may affect the outcome of crystal structure prediction efforts. The effect of crystal packing on the electronic and optical properties of TCS3 is investigated using many-body perturbation theory within theGWapproximation and the Bethe–Salpeter equation (BSE). We find that a structure withPna21symmetry and a bilayer packing motif exhibits intermolecular bonding patterns reminiscent of π–π stacking and has markedly different electronic and optical properties than the experimentally observedP21/nstructure with a cyclic dimer motif, including a narrower band gap, enhanced band dispersion and broader optical absorption. ThePna21bilayer structure is close in energy to the observed structure and may be feasible to grow.

Effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15 (M = Ta, Nb): a DFT study using HSE06

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61150-61161 ◽  
Author(s):  
Ehsan Zahedi ◽  
Mirabbos Hojamberdiev ◽  
Maged F. Bekheet
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Optical Properties ◽  
Density Functional ◽  
Uv Light ◽  
Dft Study ◽  
Functional Theory ◽  
Electronic And Optical Properties ◽  
Effective Masses

Density functional theory has been used to investigate crystal structure, effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15 (M = Ta, Nb) as UV-light-responsive photocatalysts.

scholarly journals Effect of Precursor Concentration and Annealed Substrate Temperature on the Crystal Structure, Electronic and Optical Properties of ZnO thin film

2020 ◽  
Vol 9 (1) ◽  
pp. 57-65
Author(s):  
Yus Rama Denny Muchtar ◽  
◽  
Teguh Firmansyah ◽  
Adhitya Trenggono ◽  
Danu Wijaya ◽  
...  
Keyword(s):  
Thin Film ◽  
Crystal Structure ◽  
Thin Films ◽  
Particle Size ◽  
Optical Properties ◽  
Substrate Temperature ◽  
Precursor Concentration ◽  
Zno Thin Films ◽  
Zno Thin Film ◽  
Electronic And Optical Properties

This study carried out on the effect of precursor concentration and annealed substrate temperature on the crystal structure, electronic and optical properties of ZnO thin film. An aqueous solution of Acid Nitrite was used as precursors and its concentration was varied from 0.1 M to 0.4 M. The ZnO thin film was deposited on the glass substrate by Spray Pyrolysis Deposition and annealed with different temperature from 300 oC to 600 oC. The crystal structure, electronic and optical properties were investigated by Scanning Electron Microscopy (SEM), X-ray diffraction (XRD) and UV-Spectrometer. XRD result showed that all thin films have amorphous hexagonal wurtzite crystalline. Particle sizes ranging from 21.83 to 43.67 nm were calculated through Debye-Scherer Method. It showed that the concentration of the precursor had slightly impact on the particle size. Meanwhile, the increase in particle size with increasing annealed temperature is found to be gradual. The average transparent of all thin film was more than 80%. The bandgap of the ZnO thin films was estimated by Tauc Plot Relation. It showed that the bandgap values were increased with the increasing of precursor concentration due to Burstein-Moss Effect. In addition, the decrease in band gap values was found with increasing annealed temperature. Our results demonstrated that the varying precursor concentration and annealed substrate temperature can enhance the structure, electronic and the optical properties of ZnO thin films.

ELECTRONIC AND OPTICAL PROPERTIES OF QUASIPERIODIC FIBONACCI SUPERLATTICES

1987 ◽  
Vol 48 (C5) ◽  
pp. C5-529-C5-532 ◽  
Author(s):  
F. LARUELLE ◽  
V. THIERRY-MIEG ◽  
M. C. JONCOUR ◽  
B. ETIENNE
Keyword(s):  
Optical Properties ◽  
Electronic And Optical Properties
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