Structural and Electronic Properties of Zinc Blende-type Nitrides BxAl1–xN

First principles total energy calculations were carried out to investigate structural and electronic properties of zinc blende-type AlN, BN and BxAl1−xN solid solutions. We have calculated the lattice parameters, bulk modulus, pressure derivative, and BxAl1−xN band-gap energy for zinc blende-type crystals of the compositions x = 0, 0.25, 0.5, 0.75, 1. The results show that the direct energy gap Γ15V →Γ1c shows a strong nonlinear dependence on the concentration x. For high boron contents(x > 0.71), these materials have a phase transition from direct-gap semiconductors to indirect-gap semiconductors (Γ15V → X1c). This essential feature indicates that these materials should have very good optical properties at high concentrations of boron compared to those of AlN. Further discussions concern a comparison of our results with results obtained with other available theoretical and experimental methods.

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COMPARATIVE STUDY OF THE STRUCTURAL AND ELECTRONIC PROPERTIES OF BN(5, 5) AND C(5, 5) NANOTUBES UNDER PRESSURE

International Journal of Modern Physics B ◽

10.1142/s0217979210056876 ◽

2010 ◽

Vol 24 (24) ◽

pp. 4851-4859

Author(s):

KAIHUA HE ◽

GUANG ZHENG ◽

GANG CHEN ◽

QILI CHEN ◽

MIAO WAN ◽

...

Keyword(s):

High Pressure ◽

Comparative Study ◽

Charge Density ◽

Band Gap ◽

Electronic Properties ◽

Cross Section ◽

First Principles ◽

First Principles Calculations ◽

Zinc Blende ◽

Structural And Electronic Properties

The structural and electronic properties of BN(5, 5) and C(5, 5) nanotubes under pressure are studied by using first principles calculations. In our study range, BN(5, 5) undergoes obvious elliptical distortion, while for C(5, 5) the cross section first becomes an ellipse and then, under further pressure, is flattened. The band gap of BN(5, 5) decreases with increasing pressure, which is inverse to that of zinc blende BN, whereas for C(5, 5) the metallicity is always preserved under high pressure. The population of charge density indicates that intertube bonding is formed under pressure. We also find that BN(5, 5) may collapse, and a new polymer material based on C(5, 5) is formed by applying pressure.

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DFT STUDY OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ENDOHEDRAL COMPLEXES OF GROUP V ATOMS WITH C60

International Journal of Modern Physics B ◽

10.1142/s021797921350152x ◽

2013 ◽

Vol 27 (26) ◽

pp. 1350152 ◽

Cited By ~ 3

Author(s):

AKSHU PAHUJA ◽

SUNITA SRIVASTAVA

Keyword(s):

Electronic Properties ◽

Energy Gap ◽

Central Atom ◽

Energy Levels ◽

Electronic Configuration ◽

Group V ◽

Foreign Atom ◽

Endohedral Fullerenes ◽

Endohedral Complexes ◽

Structural And Electronic Properties

The structural and electronic properties of endohedral fullerenes formed by encapsulation of each of the group V elements inside the buckminsterfullerene cage have been investigated. The calculations reveal that all these species are thermodynamically stable, though the formation of Sb@C 60 and Bi@C 60 is slightly endothermic. The central atom preserves its electronic configuration and the quartet state. The energy gap and energy levels are perturbed by the inclusion of a foreign atom. The band gap of Sb@C 60 and Bi@C 60 is found to be significantly smaller than pristine C 60, suggesting the reactivity of these complexes.

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STRUCTURAL AND ELECTRONIC PROPERTIES OF FINITE-LENGTH SINGLE-WALLED CARBON AND SILICON CARBIDE NANOTUBES: DFT STUDY

Modern Physics Letters B ◽

10.1142/s0217984913502102 ◽

2013 ◽

Vol 27 (29) ◽

pp. 1350210 ◽

Cited By ~ 13

Author(s):

IGOR K. PETRUSHENKO ◽

NIKOLAY A. IVANOV

Keyword(s):

Silicon Carbide ◽

Electronic Properties ◽

Density Functional ◽

Energy Gap ◽

Basis Set ◽

Functional Theory ◽

Single Walled Carbon ◽

Silicon Carbide Nanotubes ◽

Structural And Electronic Properties ◽

Walled Carbon Nanotubes

This paper presents a systematical analysis of the structure and electronic properties of armchair single-walled carbon nanotubes (SWCNTs) as well as single-walled silicon carbide nanotubes ( SiCNTs ) by using density functional theory. The geometries of all species were optimized at the B3LYP level of theory using the SVP basis set. The different behavior of C – C bonds "parallel" and "perpendicular" to the nanotube axis has been found. The HOMO–LUMO energy gap, ionization potential, electron affinity, electronegativity and hardness of studied tubes were compared. The influence of both SWCNTs and SiCNTs lengths on their electronic properties has been analyzed.

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Plane-wave pseudopotential study on mechanical and electronic properties for group III-V binary phases

MRS Proceedings ◽

10.1557/proc-743-l11.38 ◽

2002 ◽

Vol 743 ◽

Author(s):

S. Q. Wang ◽

H. Q. Ye

Keyword(s):

Bulk Modulus ◽

Electronic Properties ◽

Density Functional ◽

High Pressures ◽

Lattice Structure ◽

Structure Variation ◽

Group Iii ◽

Zinc Blende ◽

Structural And Electronic Properties ◽

Atom Configuration

ABSTRACTThe result of first-principles density functional calculations of the bulk modulus and related structural and electronic properties of the total 25 group III-V binary phases with zinc-blende and wurtzite structures are presented. The behavior of energy band structure variation under high pressures is also studied. It is found that the bulk modulus is more sensitive to the local atom configuration than the lattice structure. The crystallographic geometry plays an important role in the electronic property of these phases.

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Structural and electronic properties of zinc blende BxAl1−xNyP1−y quaternary alloys via ﬁrst-principle calculations

Physica B Condensed Matter ◽

10.1016/j.physb.2011.10.056 ◽

2012 ◽

Vol 407 (3) ◽

pp. 426-432 ◽

Cited By ~ 11

Author(s):

A. Abdiche ◽

R. Baghdad ◽

R. Khenata ◽

R. Riane ◽

Y. Al-Douri ◽

...

Keyword(s):

Electronic Properties ◽

First Principle ◽

Quaternary Alloys ◽

First Principle Calculations ◽

Zinc Blende ◽

Structural And Electronic Properties

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FIRST-PRINCIPLE CALCULATION OF STRUCTURAL AND ELECTRONIC PROPERTIES OF ZINC-BLENDE ByAlxGa1-x-yN MATCHED TO AlN SUBSTRATE

Modern Physics Letters B ◽

10.1142/s021798491250159x ◽

2012 ◽

Vol 26 (24) ◽

pp. 1250159 ◽

Cited By ~ 5

Author(s):

LAKHDAR DJOUDI ◽

ABDELHADI LACHEBI ◽

BOUALEM MERABET ◽

HAMZA ABID

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Strong Dependence ◽

Theoretical Data ◽

Lattice Parameter ◽

Full Potential ◽

Generalized Gradient ◽

First Principle Calculation ◽

Zinc Blende ◽

Structural And Electronic Properties

The full-potential linearized augmented plane wave method (FP-LAPW) within density functional theory, using the generalized gradient approximation, is used to study the structural and electronic properties of zinc-blende B y Al x Ga 1-x-y N quaternary alloys that match the lattice of an AlN substrate. The range of compositions, for which the lattice of the alloy matches AlN , is determined. Our calculated band structure, density of states, electron density and lattice parameter for B y Al x Ga 1-x-y N allow to accurately evaluate the profound effect that the incorporation of small amounts of Boron have on structural and electronic properties of Al x Ga 1-x N alloys. A comparison of the ground state properties with the available experimental and theoretical data is made for the compounds related to B y Al x Ga 1-x-y N and of the Al x Ga 1-x N alloys. The results show a strong dependence of the band gap (as well as the lattice parameter) on the Boron content, which might make B y Al x Ga 1-x-y N materials promising and useful for optoelectronic applications.

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

Key Engineering Materials ◽

10.4028/www.scientific.net/kem.675-676.15 ◽

2016 ◽

Vol 675-676 ◽

pp. 15-18 ◽

Cited By ~ 1

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.

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Theoretical Study on Structural and Electronic Properties of EDOT:SS Oligomers Complex

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.1131.123 ◽

2015 ◽

Vol 1131 ◽

pp. 123-127

Author(s):

Ampaiwan Marutaphan ◽

Panida Lorwongtragool ◽

Chatchawal Wongchoosuk

Keyword(s):

Electronic Properties ◽

Polymer Chain ◽

Density Functional ◽

Theoretical Study ◽

Energy Gap ◽

Average Distance ◽

Geometry Optimization ◽

Am1 Method ◽

Structural And Electronic Properties ◽

Binding Distance

In this paper, we have reported a theoretical study of the geometric and electronic structures of EDOT:SS oligomers based on semi-empirical Austin model1 (AM1) method and density functional theory at B3LYP/3-21G* level. The effects of polymer chain length of both EDOT and SS on structural and electronic properties including bond length, bond angle, binding distance, charge, the highest occupied orbital (HOMO), the lowest unoccupied molecular orbital (LUMO), and energy gap have been studied from the optimized oligomers which were built by varying repeating unit of monomer as n = 1, 2, 3 and 4. The results show that AM1 is not appropriate for geometry optimization of EDOT:SS system comparing to B3LYP/3-21G* level. The binding distance between H atom on EDOT and O atom on SS tends to close together with the average distance of 2.21 Å. The most positive charges locate at sulfur atoms on EDOT and EDOT:SS. The electrical conductivity of EDOT, SS and EDOT:SS increases when polymer chain is extended.

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