scholarly journals Conformational Analysis (Semi Empirical PM3) and Electronic Properties of Functionalized Oligo(hexylpyrroles)

2007 ◽  
Vol 4 (3) ◽  
pp. 363-371 ◽  
Author(s):  
O. A. Odunola ◽  
B. Semire
Keyword(s):  
Conformational Analysis ◽  
Band Gap ◽  
Electronic Properties ◽  
Empirical Analysis ◽  
Energy Band ◽  
Functional Group ◽  
Electronic Conductivity ◽  
Molecular Properties ◽  
Energy Band Gap ◽  
Semi Empirical

A semi empirical analysis of functionalized 3-hexylpyrroles [3XHP, where X= Br, NH2, SH, CN, COOH, CONC(CH3)2and N(CH3)2] having functional group attached to the hexyl substituent up to four monomeric units in head-tail-head-tail regioselectivity was carried out. The energy band gap obtained at PM3 level showed that oligomers with 3BHP present lowest energy band gap. The energy band gap changed with the functional group attached to hexyl substitutents, which affect the molecular properties related to the electronic conductivity.

Electronic Properties of Calcium and Zirconium Co-Doped BaTiO3

2020 ◽  
Vol 1010 ◽  
pp. 308-313
Author(s):  
Akeem Adekunle Adewale ◽  
Abdullah Chik ◽  
Ruhiyuddin Mohd Zaki
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Of States ◽  
Energy Band ◽  
Density Functional ◽  
Partial Density ◽  
Total Density ◽  
Energy Band Gap ◽  
Wide Energy ◽  
Direct Band

Barium titanate (BaTiO3) is a perovskite based oxides with many potential application in electronic devices. From experimental report BaTiO3 has wide energy band gap of about 3.4 eV which by doped with Ca and Zr at A- and B- sites respectively can enhance their piezoelectric properties. Using first principles method within the density functional theory (DFT) as implement in Quantum Espresso (QE) with the plane wave pseudo potential function, the influence of the Ca and Zr doping in BaTiO3 are studied via electronic properties: band structure, total density of states (TDOS) and partial density of states (PDOS). The energy band gap calculated was underestimation which is similar to other DFT work. Two direct band gap where observed in Ba0.875Ca0.125Ti0.875Zr0.125O3 sample at Γ- Γ (2.31 eV) and X- X (2.35 eV) symmetry point.

First-principles study of structural, electronic and optical properties of the KCaX3 (X = F and Cl) compounds

2014 ◽  
Vol 28 (21) ◽  
pp. 1450139 ◽  
Author(s):  
Ahmad A. Mousa
Keyword(s):  
Hydrostatic Pressure ◽  
Band Gap ◽  
Electronic Properties ◽  
Energy Band ◽  
Theoretical Data ◽  
Full Potential ◽  
Energy Band Gap ◽  
Generalized Gradient ◽  
Electron Charge Density ◽  
Bonding Properties

Structural and electronic properties of perovskite KCaX 3  (X = F and Cl ) compounds are investigated using the full potential linearized augmented plane wave (FP-LAPW) method as implemented in the Wien2k code. The exchange-correlation potential is treated by the generalized gradient approximation within the scheme of Perdew, Burke and Ernzerhof (GGA-PBE). Based on these calculations, it has been concluded that KCaX 3 compounds have indirect energy band-gap (Γ-R). Moreover, the theoretical investigation which has been carried out on the highly hydrostatic pressure dependence of the KCaX 3 electronic properties revealed a linear relationship between both the hydrostatic pressure and the energy band-gap. In addition, the electronic and bonding properties of the band structure, density of states (DOS) and electron charge density have been calculated and presented. Besides that, the dielectric function, refractive index and extinction coefficient are calculated. The origin of some of the peaks in the optical spectra is discussed in terms of the calculated electronic structure. Finally, the calculated structural properties are found to agree well with the available experimental and theoretical data.

scholarly journals Electronic Properties of WS2/WSe2 Heterostructure Containing Te Impurity: The Role of Substituting Position

2019 ◽  
Vol 18 (03n04) ◽  
pp. 1940007
Author(s):  
A. V. Krivosheeva ◽  
V. L. Shaposhnikov ◽  
V. E. Borisenko ◽  
J.-L. Lazzari
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Energy Band ◽  
Two Dimensional ◽  
Energy Band Gap ◽  
Theoretical Simulation ◽  
Impurity Position

An impact of positions of Te atoms substituting W atoms in two-dimensional WS2/WSe2 heterostructures on their electronic properties is investigated by theoretical simulation. The substitution of W by Te tends to reduce the energy band gap and can lead to metallic properties depending on the impurity position and concentration.

scholarly journals Study of Electronic Properties of GaAs Semiconductor Using Density Functional Theory

2021 ◽  
Vol 4 (2) ◽  
pp. 94
Author(s):  
Fikri Abdi Putra ◽  
Endhah Purwandari ◽  
Bintoro S. Nugroho
Keyword(s):  
Density Functional Theory ◽  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Energy Band ◽  
Density Functional ◽  
Energy Band Structure ◽  
Energy Band Gap ◽  
Functional Theory ◽  
Direct Band

The properties of GaAs material in zinc blende type was calculated using Hiroshima Linear Plane Wave program based on the Density Functional Theory. This calculation aims to determine electronic properties of GaAs material are based on Density of States and energy band structure. This simulation’s results are DOS shows that hybridization of s orbital of Ga with s orbital of As provides covalent properties. The simulation of energy band structure from GaAs material indicates that semiconductor properties of GaAs is direct band gap. The energy band gap results obtained for GaAs is 0.80 eV. The computational result of the energy band gap calculation form HiLAPW has better accuracy and prediction with good agreement within reasonable acceptable errors when compared to some other DFT programs and the results of the experimental obtained.

scholarly journals No Resistive Normal Electrons in Beginning Superconducting States

Mathematics ◽  
2020 ◽  
Vol 8 (9) ◽  
pp. 1512
Author(s):  
Changho Seo ◽  
Seongsoo Cho ◽  
Je Huan Koo
Keyword(s):  
Band Gap ◽  
Energy Band ◽  
Energy Band Gap

We investigate why normal electrons in superconductors have no resistance. Under the same conditions, the band gap is reduced to zero as well, but normal electrons at superconducting states are condensed into this virtual energy band gap.

Energy Band Gap Studies of CdS Nanomaterials

2008 ◽  
Vol 3 ◽  
pp. 97-102 ◽  
Author(s):  
Dinu Patidar ◽  
K.S. Rathore ◽  
N.S. Saxena ◽  
Kananbala Sharma ◽  
T.P. Sharma
Keyword(s):  
Optical Absorption ◽  
Band Gap ◽  
Energy Band ◽  
Chemical Method ◽  
Optical Absorption Spectroscopy ◽  
Cds Nanoparticles ◽  
X Ray Diffraction ◽  
Energy Band Gap ◽  
X Ray ◽  
Simple Chemical

The CdS nanoparticles of different sizes are synthesized by a simple chemical method. Here, CdS nanoparticles are grown through the reaction of solution of different concentration of CdCl2 with H2S. X-ray diffraction pattern confirms nano nature of CdS and has been used to determine the size of particle. Optical absorption spectroscopy is used to measure the energy band gap of these nanomaterials by using Tauc relation. Energy band gap ranging between 3.12 eV to 2.47 eV have been obtained for the samples containing the nanoparticles in the range of 2.3 to 6.0 nm size. A correlation between the band gap and size of the nanoparticles is also established.

Tailoring energy band gap and optical absorption of Cd doped MnTe2

2020 ◽  
pp. 111059
Author(s):  
B. Thapa ◽  
P.K. Patra ◽  
Sandeep Puri ◽  
K. Neupane ◽  
A. Shankar
Keyword(s):  
Optical Absorption ◽  
Band Gap ◽  
Energy Band ◽  
Energy Band Gap

Energy band gap of the alloy Zn1−xMgxSeyTe1−y lattice matched to ZnTe, InAs and InP

2000 ◽  
Vol 214-215 ◽  
pp. 350-354 ◽  
Author(s):  
Kyurhee Shim ◽  
Herschel Rabitz ◽  
Ji-Ho Chang ◽  
Takafumi Yao
Keyword(s):  
Band Gap ◽  
Energy Band ◽  
Energy Band Gap ◽  
Lattice Matched
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