Effect of Blending on the Enhancement of Electronic Properties of Biopolymers

2016 ◽  
Vol 13 (10) ◽  
pp. 6800-6802
Author(s):  
Naziha Suliman Alghunaim
Keyword(s):  
Hydrogen Bonding ◽  
Dipole Moment ◽  
Molecular Modeling ◽  
Band Gap ◽  
Electronic Properties ◽  
Band Gap Energy ◽  
The Other ◽  
Total Dipole Moment ◽  
Gap Energy ◽  
Chitosan Blends

Chitosan (Cs), gelatin (Gel) and starch (Str) are blended together to investigate the effect of blending upon the electronic properties of biopolymers. Three blends namely 25%, 50% and 75% of (Cs/Gel) and (Cs/Str) respectively. FTIR were utilized to ensure the occurrence of the proposed blend. The FTIR spectra show the occurrence of hydrogen bonding which indicated that the assigned blend is formed as a result of hydrogen bonding of NH2 and COOH terminals. Electronic properties are indicated with molecular modeling technique at PM6 semiemperical level. Modeling results indicate that, as far as starch and gelatin ratios increased in chitosan blends, the band gap energy is decreased in one hand while the total dipole moment is increased on the other hand.

scholarly journals Effect of hydration on the physical properties of glucose

2019 ◽  
Vol 9 (4) ◽  
pp. 4114-4118 ◽  
Keyword(s):  
Quantum Mechanics ◽  
Dipole Moment ◽  
Band Gap ◽  
Electronic Properties ◽  
Band Gap Energy ◽  
Molecular Electrostatic Potentials ◽  
Total Dipole Moment ◽  
Gap Energy ◽  
Homo Lumo ◽  
Electro Negativity

The effect of hydration on the electronic properties of glucose (Gl) is studied by quantum mechanics by using DFT procedures atB3LYP/6-31g(d,p). Total dipole moment, the highest and the lowest occupied molecular orbital (HOMO/LUMO band gap energy) and molecular electrostatic potentials (ESPs) are calculated at the same level of theory for all model molecules. The results indicated that there is an enhancement in the electronic properties of Gl where TDM of Gl is increased from2.5454Debye to 4.3157Debye while HOMO/LUMO band gap energy is decreased from 13.0994 eV to 3.2749 eV. Also, the calculated ESP results are indicated that the electro-negativity is increased due to hydration which means that the reactivity is increased and hence the electronic properties are improved.

scholarly journals Pressure dependence of the band gap energy for dilute nitride and antimony GaNxSbyAs1−x−y

2020 ◽  
Vol 38 (2) ◽  
pp. 248-252
Author(s):  
Chuan-Zhen Zhao ◽  
He-Yu Ren ◽  
Xiao-Dong Sun ◽  
Sha-Sha Wang ◽  
Ke-Qing Lu
Keyword(s):  
Band Gap ◽  
Pressure Range ◽  
Energy Difference ◽  
Band Gap Energy ◽  
The Other ◽  
Dilute Nitride ◽  
Coupling Interaction ◽  
Gap Energy ◽  
N Level ◽  
Two Factors

AbstractDilute nitride and antimony GaNAsSb alloy can be considered as an alloy formed by adding N and Sb atoms into the host material GaAs. Under this condition, its band gap energy depending on pressure can be divided into two regions. In the low pressure range, the band gap energy is due to two factors. One is the coupling interaction between the N level and the Γ conduction band minimum (CBM) of GaAs. The other one is the coupling interaction between the Sb level and the Γ valence band maximum (VBM) of GaAs. In the high pressure range, the band gap energy depends also on two factors. One is the coupling interaction between the N level and the X CBM of GaAs. The other one is the coupling interaction between the Sb level and the Γ VBM of GaAs. In addition, it has been found that the energy difference between the Γ CBM and the X CBM in GaNAsSb is larger than that in GaAs. It is due to two factors. One is the coupling interaction between the N level and the Γ CBM of GaAs. The other is the coupling interaction between the N level and the X CBM of GaAs.

Selective Photochemical Dry Etching of Compound Semiconductors: Enhanced Control Through Secondary Electronic Properties

1988 ◽  
Vol 129 ◽  
Author(s):  
Carol I. H. Ashby
Keyword(s):  
Quantum Yield ◽  
Band Gap ◽  
Electronic Properties ◽  
Compound Semiconductors ◽  
Dry Etching ◽  
Band Gap Energy ◽  
Carrier Generation ◽  
Gap Energy ◽  
Free Carriers ◽  
Carrier Recombination

ABSTRACTWhen laser-driven etching of a semiconductor requires direct participation of photogenerated carriers, the etching quantum yield will be sensitive to the electronic properties of a specific semiconductor material. The band-gap energy of the semiconductor determines the minimum photon energy needed for carrier-driven etching since sub-gap photons do not generate free carriers. However, only those free carriers that reach the reacting surface contribute to etching and the ultimate carrier flux to the surface is controlled by more subtle electronic properties than the lowestenergy band gap. For example, the initial depth of carrier generation and the probability of carrier recombination between the point of generation and the surface profoundly influence the etching quantum yield. Appropriate manipulation of process parameters can provide additional reaction control based on such secondary electronic properties. Applications to selective dry etching of GaAs and related materials are discussed here.

Density Functional Theory (DFT) Study: Electronic Properties of Silicene under Uniaxial Strain as H2S Gas Sensor

2016 ◽  
Vol 675-676 ◽  
pp. 15-18 ◽  
Author(s):  
Sasfan Arman Wella ◽  
Irfan Dwi Aditya ◽  
Triati Dewi Kencana Wungu ◽  
Suprijadi
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gap Energy ◽  
Engineering Strain ◽  
Functional Theory ◽  
First Principle Calculation ◽  
Gap Energy ◽  
Center Configuration ◽  
Structural And Electronic Properties

First principle calculation is performed to investigate structural and electronic properties of strained silicene (silicon analogue of graphene) when absorbing the hydrogen sulfide molecule gas. Two configuration of silicene-H2S system, center and hollow configuration, is checked under 0% (pure), 5%, and 10% uniaxial engineering strain. We report that the silicene-H2S system in center configuration has larger binding energy compare to the silicene-H2S system in hollow configuration. The results show that H2S is physisorbed on silicene. In this work, we also find the change of band gap energy (~60 meV) is appearing when H2S interacted with silicene in center configuration, whereas the band gap energy of silicene has no change when interacted with H2S in hollow configuration.

scholarly journals Molecular modeling analyses for polyvinylidene X (X=F, Cl, Br and I)

2019 ◽  
Vol 9 (2) ◽  
pp. 3890-3893 ◽  
Keyword(s):  
Dipole Moment ◽  
Molecular Modeling ◽  
Bond Length ◽  
Electronic Properties ◽  
Energy Gap ◽  
Semiempirical Calculations ◽  
Physical Parameters ◽  
Total Dipole Moment ◽  
Electro Negativity

Polyvinylidene (PVDF) substituted with different halogens (F, Cl, Br and I) has been studied theoretically by performing some semiempirical calculations at PM3 to obtain some physical parameters and improve the electronic properties. As a result of substitution bond length increases from 1.1083 Ǻ to 1.9921 Ǻ; bond angels decreased from 105.5120° to95.3750°; total dipole moment is increased from 0.0013 to 9.8242 Debye and the energy gap is decreased from 14.2929 to 6.1591eV. In addition, ESP results are indicated that the electro-negativity of the studied model molecules is increased upon substitution. The change in these calculated physical parameters reflects the reactivity of PVD.

scholarly journals Electronic properties of palladium diselenide by density functional theory

2017 ◽  
Vol 13 (3) ◽  
Author(s):  
Ying Xuan Ng ◽  
Rashid Ahmed ◽  
Abdullahi Lawal ◽  
Bakhtiar Ul Haq ◽  
Afiq Radzwan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Band Gap Energy ◽  
Partial Density ◽  
Full Potential ◽  
Functional Theory ◽  
Lattice Constants ◽  
Gap Energy

The knowledge of the structural and electronic properties of a material is important in various applications such as optoelectronics and thermoelectric devices. In this study, we are using full potential linearized augmented plane wave method framed within density functional theory provided by WIEN2k to optimize the structure of PdSe2 in orthorhombic (Pbca) phase and calculate its electronic properties. With the implementation of local density approximation (LDA), Perdew-Burke-Ernzerhof parameterization of generalized gradient approximation (PBE-GGA), Wu-Cohen parameterization of GGA (WC-GGA), and PBE correction for solid GGA (PBEsol-GGA), the computed results of lattice constants are found to be within 5% error with the experiment data. Also, our calculated indirect band gap energy was found to be ~0.24 eV by LDA along with modified Becke-Johnson potential functional (mBJ) with experimental lattice constants and ~0.52 eV by using PBE-GGA with optimized lattice constants. However, the effect of spin-orbit coupling is not found too much on the band gap energy. By analyzing the partial density of states, we identify that d-orbital of Pd is demonstrating a slightly more significant contribution to both the valence and conduction band near to Fermi level which is also in agreement with the previous first principles study.

Observation of Band Gap Energy Fluctuation of Microcrystalline InGaN:Zn

2000 ◽  
Vol 639 ◽  
Author(s):  
Hisashi Kanie ◽  
Kosei Sugimoto ◽  
Hiroaki Okado
Keyword(s):  
Band Gap ◽  
Energy Gap ◽  
State Level ◽  
Band Gap Energy ◽  
The Other ◽  
Photoluminescence Excitation ◽  
Energy Fluctuation ◽  
Gap Energy ◽  
Localized State ◽  
Weak Peak

ABSTRACTThis paper describes a comparison of the optical properties of InGaN:Zn with that of GaN:Zn and InGaN by measuring photoluminescence excitation (PLE) spectra at 77 K. It is well known that MOCVD grown InGaN films tend to have a fluctuation in In concentration which results in a fluctuation of the band gap energy. The PL mechanism in InGaN films has been assigned to the annihilation of an exciton at the potential minima caused by the fluctuated band gap potential. We grew InGaN(:Zn) and GaN:Zn microcrystals emitting intense blue luminescence by a reaction of GaN and In2S3 with NH3 in the range of 850 to 900 °C. The samples grown at various temperatures show two PLE peaks: one weak peak is located around 3.47 eV, which we attribute to the band gap energy, and the other peak around 3.15 eV, which we attributed to the In localized state level. We had proposed an atomic structure of the localized state based on an isoelectronic trap theory. However, it is necessary to estimate the order of potential fluctuation of the grown InGaN microcrystal is small in order to assure the isoelectronic trap theory. PLE spectra of InGaN:Zn were measured and compared with that of GaN:Zn to estimate the degree of energy gap fluctuation. As the shape of a PLE peak of InGaN:Zn at around 3.47 eV was comparable to that of GaN:Zn, we concluded that the isoelectronic trap model holds for the grown InGaN microcrystals.

Phase Transition and Electronic Properties of LiBH4 via First-Principles Calculations

2014 ◽  
Vol 971-973 ◽  
pp. 119-122
Author(s):  
Hai Ping Wang
Keyword(s):  
Band Gap ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Band Gap Energy ◽  
First Principles Calculations ◽  
Volume Data ◽  
Functional Theory ◽  
Gap Energy ◽  
Phase Sequence

The transition phase and electronic properties of LiBH4 were investigated by ab initio plane-wave pseudopotential density functional theory method. According to the theoretical calculation, the phase sequence Pnma → P21/c → Cc is obtained. The phase transitions Pnma → P21/c and P21/c → Cc are at the pressure of 1.64 GPa and 2.83 GPa, respectively, by total energy-volume data. As the pressure increases, the value of the band gap energy is reduced from 7.1 (Pnma) to 6.1 eV (Cc). Moreover, the electronic properties of the high pressure phases are discussed. The electronic properties are linked to the band gap energy, total (partly) density of states and atoms (bond) populations.

Modeling the Electronic Properties for CNT Interacted with ZnO, CuO and Co3O4

2021 ◽  
Author(s):  
Walaa M. Taha ◽  
Mohamed Morsy ◽  
Nadra A. Nada ◽  
Medhat IBRAHIM
Keyword(s):  
Metal Oxides ◽  
Band Gap ◽  
Electronic Properties ◽  
Band Gap Energy ◽  
Total Dipole Moment ◽  
Adsorbed State ◽  
Complex State ◽  
Hartree Fock ◽  
Mechanism Of Interaction ◽  
Homo Lumo

Abstract Because of the wide applications of carbon nanotubes (CNTs) and magic properties of metal oxides, Hartree-Fock (HF)/STO-3G quantum mechanical calculations were applied to study the electronic properties of CNTs and its interaction with ZnO, CuO and Co3O4. Calculations were conducted to calculate HOMO/LUMO band gap energy ∆E, moleculare electrostatic potential (MESP) and total dipole moment (TDM) for CNTs, CNT-Zn-O, CNT-Cu-O, CNT-Co-O and CNT-O-Zn, CNT-O-Cu, CNT-O-Co following the two mechanism of interaction as adsorbed and complex state. The calculations show that the interaction of CNTs with metal oxides increases its reactivity where MESP indicated to more distribution charges and an increasing in the TDM value after interaction of CNTs with metal oxides. Where, the interaction of CNT-Co-O as adsorbed state has the highest TDM with lowest band gap ∆E which confirms that CNT-Co3O4 can be used in sensing devices.

Pressure-dependent modifications in the optical and electronic properties of Fe(IO3)3: The role of Fe 3d and I 5p lone-pair electrons

2021 ◽  
Author(s):  
Akun Liang ◽  
Placida Rodríguez-Hernandez ◽  
Alfonso Munoz ◽  
Saqib Raman ◽  
Alfredo Segura ◽  
...  
Keyword(s):  
Optical Absorption ◽  
Band Gap ◽  
Electronic Properties ◽  
Lone Pair ◽  
Band Gap Energy ◽  
Gap Energy ◽  
Optical And Electronic Properties ◽  
Indirect Band Gap ◽  
Lone Pair Electrons

We have determined by means of optical-absorption experiments that Fe(IO3)3 is an indirect band-gap material with a band-gap energy of 2.1 eV. This makes this compound the iodate with the...

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