Synthesis, Density Functional Theory Band Structure Calculations, Optical, and Photoelectrical Characterizations of the Novel (9‐Bromo‐3‐cyano‐5‐oxo‐1,5‐dihydro‐2 H ‐chromeno[4,3‐ b ]pyridin‐2‐ylidene)propanedinitrile

2019 ◽  
Vol 56 (9) ◽  
pp. 2542-2554 ◽  
Author(s):  
Shimaa Abdel Halim ◽  
Magdy A. Ibrahim
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
The Novel ◽  
Functional Theory ◽  
Band Structure Calculations ◽  
Structure Calculations

Oxygen adsorption on Ag(110): density functional theory band structure calculations and dynamical simulations

1999 ◽  
Vol 443 (1-2) ◽  
pp. 1-12 ◽  
Author(s):  
Vittoria Isabella Pazzi ◽  
Pierre Herman Theodoor Philipsen ◽  
Evert Jan Baerends ◽  
Gian Franco Tantardini
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Density Functional ◽  
Oxygen Adsorption ◽  
Functional Theory ◽  
Band Structure Calculations ◽  
Dynamical Simulations ◽  
Structure Calculations

Reversible Iodine Intercalation into Tungsten Ditelluride

2020 ◽  
Author(s):  
Patrick Schmidt ◽  
Philipp Schneiderhan ◽  
Markus Ströbele ◽  
Carl P. Romao ◽  
H.-Jürgen Meyer
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Density Wave ◽  
Fused Silica ◽  
Orthorhombic Space Group ◽  
Functional Theory ◽  
Band Structure Calculations ◽  
Axis Length ◽  
A Charge ◽  
Structure Calculations

The new compound WTe2I was prepared by a reaction of WTe2 with iodine in a fused silica vessel at temperatures between 40 and 200 °C. Iodine atoms are intercalated into the van der Waals gap between tungsten ditelluride layers. As a result, the WTe2 layer separation and therefore the c-axis length is significantly increased, and the orthorhombic space group is preserved. Iodine atoms form planar layers between each tungsten ditelluride layer. Due to oxidation by iodine the semi-metallic nature of WTe2 is changed, as shown by comparative band structure calculations for WTe2 and WTe2I based on density functional theory. The calculated phonon band structure of WTe2I suggests a charge density wave instability at low temperature.<br>

Reversible Iodine Intercalation into Tungsten Ditelluride

2020 ◽  
Author(s):  
Patrick Schmidt ◽  
Philipp Schneiderhan ◽  
Markus Ströbele ◽  
Carl P. Romao ◽  
H.-Jürgen Meyer
Keyword(s):  
Band Structure ◽  
Density Functional ◽  
Density Wave ◽  
Fused Silica ◽  
Orthorhombic Space Group ◽  
Functional Theory ◽  
Band Structure Calculations ◽  
Axis Length ◽  
A Charge ◽  
Structure Calculations

The new compound WTe2I was prepared by a reaction of WTe2 with iodine in a fused silica vessel at temperatures between 40 and 200 °C. Iodine atoms are intercalated into the van der Waals gap between tungsten ditelluride layers. As a result, the WTe2 layer separation and therefore the c-axis length is significantly increased, and the orthorhombic space group is preserved. Iodine atoms form planar layers between each tungsten ditelluride layer. Due to oxidation by iodine the semi-metallic nature of WTe2 is changed, as shown by comparative band structure calculations for WTe2 and WTe2I based on density functional theory. The calculated phonon band structure of WTe2I suggests a charge density wave instability at low temperature.<br>

scholarly journals Dynamical stability and electronic structure of β-phosphorus carbide nanowires

2021 ◽  
pp. 2050007
Author(s):  
S. A. Shcherbinin ◽  
S. V. Ustiuzhanina ◽  
A. A. Kistanov
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Dynamical Stability ◽  
Ab Initio Molecular Dynamics ◽  
Functional Theory ◽  
High Tunability ◽  
Band Structure Calculations ◽  
Molecular Dynamics Calculations ◽  
Unique Shape ◽  
Structure Calculations

In this work, [Formula: see text]-phosphorus carbide 1D nanowires (PCNWs) are investigated in the framework of density functional theory. The dynamical stability of the considered [Formula: see text]-PCNWs at 300[Formula: see text]K is verified using ab initio molecular dynamics calculations. According to the results on the band structure calculations, [Formula: see text]-PCNWs can be semiconductors, semimetals or metals depending on their size and form. Thus, owning to their unique shape and high tunability of electronic properties, [Formula: see text]-PCNWs may be used in optical and photovoltaic nanodevices.

Effect of Varying Pnictogen Elements (Pn=N, P, As, Sb, Bi) on the Optoelectronic Properties of SrZn2Pn2

2018 ◽  
Vol 73 (4) ◽  
pp. 285-293 ◽  
Author(s):  
G. Murtaza ◽  
N. Yousaf ◽  
A. Laref ◽  
M. Yaseen
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Absorption Coefficient ◽  
Density Functional ◽  
State Of The Art ◽  
Photonic Devices ◽  
Functional Theory ◽  
Band Structure Calculations ◽  
Structure Calculations

AbstractPnictogen-based Zintl compounds have fascinating properties. Nowadays these compounds have gained exceptional interest in thermoelectric and optoelectronic fields. Therefore, in this work the structural, electronic and optical properties of SrZn2Pn2 (Pn=N, P, As, Sb, Bi) compounds were studied using state-of-the-art density functional theory. The optimised lattice parameters (ɑ, c, c/ɑ and bond lengths) are consistent with the experimental results. The bulk moduli and c/a showed a decrease when changing the Pnictogen (Pn) anion from N to Bi in SrZn2Pn2 (Pn=N, P, As, Sb, Bi). The modified Becke-Johnson potential is used for band structure calculations. All compounds show semiconducting behaviour except SrZn2Bi2, which is metallic. Pn-p, Zn-d and Sr-d play an important role in defining the electronic structure of the compounds. The optical conductivity and absorption coefficient strength are high in visible and ultraviolet regions. These band structures and optical properties clearly show that SrZn2Pn2 compounds are potential candidates in the fields of optoelectronic and photonic devices.

Identifying the catalytically active sites on the layered tri-chalcogenide compounds CoPS3 and NiPS3 for efficient hydrogen evolution reaction

2021 ◽  
Author(s):  
Khorsed Alam ◽  
Tisita Das ◽  
Sudip Chakraborty ◽  
Prasenjit Sen
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Active Sites ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Functional Theory ◽  
Catalytically Active ◽  
Structure Calculations

Electronic structure calculations based on density functional theory are used to identify the catalytically active sites for the hydrogen evolution reaction on single layers of the two transition metal tri-chalcogenide...

Targeting complex plutonium oxides by combining crystal chemical reasoning with density-functional theory calculations: the quaternary plutonium oxide Cs2PuSi6O15

2020 ◽  
Vol 56 (66) ◽  
pp. 9501-9504
Author(s):  
Kristen A. Pace ◽  
Vladislav V. Klepov ◽  
Matthew S. Christian ◽  
Gregory Morrison ◽  
Travis K. Deason ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Crystal Growth ◽  
Dft Calculations ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Crystal Chemical ◽  
The Novel ◽  
Functional Theory ◽  
The Stability ◽  
Chemical Reasoning

The stability of the novel Pu(iv) silicate, Cs2PuSi6O15, was predicted from a combination of crystal chemical reasoning and DFT calculations and confirmed by its synthesis via flux crystal growth.

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