scholarly journals Optical properties of quaternary kesterite-type Cu2Zn(Sn1−xGex)S4 crystalline alloys: Raman scattering, photoluminescence and first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (72) ◽  
pp. 67756-67763 ◽  
Author(s):  
M. Ya. Valakh ◽  
A. P. Litvinchuk ◽  
V. M. Dzhagan ◽  
V. O. Yukhymchuk ◽  
Ye. O. Havryliuk ◽  
...  
Keyword(s):  
Optical Properties ◽  
Vibrational Spectrum ◽  
Raman Scattering ◽  
Single Crystals ◽  
Composition Range ◽  
Entire Composition Range ◽  
First Principle ◽  
First Principle Calculations

The transformation of the vibrational spectrum of Cu2Zn(Sn1−xGex)S4 single crystals over the entire composition range (0 ≤ x ≤ 1) is studied experimentally as well as theoretically.

Extended anisotropic phonon dispersions and optical properties of two-dimensional ternary SnSSe

2021 ◽  
Author(s):  
Muhammad Usman ◽  
Muhammad Zahir ◽  
Ghulam Dastgeer ◽  
zawadzka Natalia ◽  
Yijie Niu ◽  
...  
Keyword(s):  
Optical Properties ◽  
High Resolution ◽  
Raman Scattering ◽  
Phonon Dispersion ◽  
First Principle ◽  
Two Dimensional ◽  
First Principle Calculations

The phonon dispersion and optical properties of mechanically exfoliated SnSSe are investigated with the aid of high resolution Raman scattering and photoluminescence (PL) spectroscopies along with first principle calculations. The...

scholarly journals Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
Durga Sankar Vavilapalli ◽  
Ambrose A. Melvin ◽  
F. Bellarmine ◽  
Ramanjaneyulu Mannam ◽  
Srihari Velaga ◽  
...  
Keyword(s):  
Single Crystal ◽  
Single Crystals ◽  
Photoelectron Spectroscopy ◽  
Diffraction Method ◽  
Lattice Parameter ◽  
First Principle ◽  
X Ray Diffraction ◽  
X Ray ◽  
First Principle Calculations ◽  
Photodegradation Efficiency

AbstractIdeal sillenite type Bi12FeO20 (BFO) micron sized single crystals have been successfully grown via inexpensive hydrothermal method. The refined single crystal X-ray diffraction data reveals cubic Bi12FeO20 structure with single crystal parameters. Occurrence of rare Fe4+ state is identified via X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS). The lattice parameter (a) and corresponding molar volume (Vm) of Bi12FeO20 have been measured in the temperature range of 30–700 °C by the X-ray diffraction method. The thermal expansion coefficient (α) 3.93 × 10–5 K−1 was calculated from the measured values of the parameters. Electronic structure and density of states are investigated by first principle calculations. Photoelectrochemical measurements on single crystals with bandgap of 2 eV reveal significant photo response. The photoactivity of as grown crystals were further investigated by degrading organic effluents such as Methylene blue (MB) and Congo red (CR) under natural sunlight. BFO showed photodegradation efficiency about 74.23% and 32.10% for degrading MB and CR respectively. Interesting morphology and microstructure of pointed spearhead like BFO crystals provide a new insight in designing and synthesizing multifunctional single crystals.

scholarly journals Author Correction: Growth of sillenite Bi12FeO20 single crystals: structural, thermal, optical, photocatalytic features and first principle calculations

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Durga Sankar Vavilapalli ◽  
Ambrose A. Melvin ◽  
F. Bellarmine ◽  
Ramanjaneyulu Mannam ◽  
Srihari Velaga ◽  
...  
Keyword(s):  
Single Crystals ◽  
First Principle ◽  
First Principle Calculations

An amendment to this paper has been published and can be accessed via a link at the top of the paper.

Anisotropy optical properties of KSr2Nb5O15 lead-free ferroelectrics: First-principle calculations

2018 ◽  
Vol 122 ◽  
pp. 130-136 ◽  
Author(s):  
Qian Chen ◽  
Jie Xu ◽  
Shuyao Cao ◽  
Maosen Fu ◽  
Min Wang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Lead Free ◽  
First Principle ◽  
First Principle Calculations

First-principle calculations to investigate structural, electronic and optical properties of MgHfS3

2021 ◽  
Vol 273 ◽  
pp. 115405
Author(s):  
Rilwan O. Balogun ◽  
Muteeu A. Olopade ◽  
Olusola O. Oyebola ◽  
Adeyinka D. Adewoyin
Keyword(s):  
Optical Properties ◽  
First Principle ◽  
Electronic And Optical Properties ◽  
First Principle Calculations

First-principle calculations of ternary compounds: Immm-BxTi3−xN2

2019 ◽  
Vol 33 (25) ◽  
pp. 1950295
Author(s):  
Xin-Kuan Wang ◽  
Ruike Yang ◽  
Shaowei Ma ◽  
Bao Chai ◽  
Minhua Xue
Keyword(s):  
Optical Properties ◽  
Plasma Frequency ◽  
Titanium Nitrides ◽  
First Principle ◽  
Orthorhombic Structure ◽  
Cutting Resistance ◽  
Ternary Compounds ◽  
First Principle Calculations ◽  
The Relationship ◽  
Boron Nitrogen

Boron nitride (BN) and Titanium nitrides (TiNs) have been successfully researched recently. In order to analyze the relationship among the Boron, Nitrogen and Titanium, the ternary compounds with an orthorhombic structure Immm- are studied. We further researched on the mechanical, electronic and optical properties of new Immm-B[Formula: see text]Ti[Formula: see text]N2 ([Formula: see text]). The structures of BTi2N2 and B2TiN2 are mechanically stable at 0, 50 and 100 GPa. The BTi2N2 has the higher cutting resistance and better ductility than the B2TiN2. The higher Young’s modulus of B2TiN2 indicates the B2TiN2 is stiffer than BTi2N2. The BTi2N2 is harder to compress in the [Formula: see text] direction and the B2TiN2 is harder in [Formula: see text] direction. Immm-BTi2N2 and B2TiN2 have good metallicity at 0 and 100 GPa. Immm-BTi2N2 has the higher dielectric function than B2TiN2 and the plasma frequency of B2TiN2 is bigger than that of BTi2N2. We hope our work will provide some help to the experimental work about the technology of the material.

Electronic structure and optical properties of Fe-doped SnS2 from first-principle calculations

RSC Advances ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 3480-3486 ◽  
Author(s):  
Lili Sun ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Dandan Yu ◽  
Yinghua Liang ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
Infrared Region ◽  
First Principle ◽  
Fe Doping ◽  
Visible Absorption ◽  
First Principle Calculations

The Fe doping can increase the visible absorption of SnS2 and extend the absorption into the infrared region.

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