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1
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Band Gap Characterization of Ternary BBi_{1-x}N_{x} Alloys: A First-Principles Study

100%
Yalcin B.
Acta Physica Polonica A
|
2015
|
vol. 128
|
issue 2B
B-46-B-48
EN
III-V based alloys and heterostructures have got much attention due to their great device applications as well as for the development of electronic, optic and optoelectronic devices. Because of this reason, the present study reports an investigation about the band gap properties of BBi_{1-x}N_{x} (0 ≤ x ≤ 1) ternary alloy in zinc-blende phase. The results of studied binary (BN and BBi) and ternary BBi_{1-x}N_{x} alloy structures are presented by means of density functional theory within the Wu-Cohen exchange correlation potential based on generalized gradient approximation. We have implemented geometric optimization before the volume optimization calculations for all studied alloys structure. The obtained equilibrium lattice constants of studied binary compounds are in coincidence with experimental works. The band gap character (direct/indirect or negative) of ternary BBi_{1-x}N_{x} alloys is also investigated.
2
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Structural and Electronic Properties of Ternary Al_xIn_{1-x}P Alloys

63%
Bagci S., Yalcin B.
Acta Physica Polonica A
|
2015
|
vol. 128
|
issue 2B
B-97-B-99
EN
III-V based alloys and heterostructures have much attention due to their great device applications as well as for the development of electronic, optic and optoelectronic devices. Because of this reason, the present study reports an investigation of the structural optimization of ternary alloys Al_xIn_{1-x}P. Method of WIEN2k code is applied considering Wu-Cohen correlation energy functional based on density functional theory. We have constructed 1× 1× 1 supercell containing 8 atoms in zinc-blende structure. For all studied alloys structure, we have implemented geometric optimization before the volume optimization calculations. In this work, the structural and electronic properties of ternary alloys Al_xIn_{1-x}P are presented. The obtained equilibrium lattice constants of studied binary compounds are more compatible with experimental data compared to standard semilocal (LDA-PBE) calculations.
3
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Optical Properties of BN and BBi Compounds

51%
Yalcin B., Ustundag M., Aslan M.
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vol. 125
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issue 2
574-576
EN
We have investigated optical properties which are very important for optoelectronic devices, such as laser modulators, photo detectors, optical amplifier and high efficient solar cells of BN and BBi using the density functional theory based on full potential linearized augmented plane wave method as implemented in Vienna ab-initio simulation package (VASP). The exchange correlation potential is treated by generalized gradient approximation. Primarily, we have calculated the equilibrium lattice constant (a_0) of BN and BBi. Our results for a_0 are 3.6264 Å and 5.5243 Å for BN and BBi, respectively. These results fairly coincide with theoretical and experimental studies. Then, we have calculated the optical parameters (dielectric functions, absorption and refractive index, reflectivity, energy loss function and conductivity) of BN and BBi which is directly related to the energy band structure of the material.
4
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Band Gap Calculations of Ternary InN_{0.03125}P_{0.96875} Alloy

51%
Ustundag M., Yalcin B., Bagci S., Aslan M.
Acta Physica Polonica A
|
2015
|
vol. 128
|
issue 2B
B-135-B-137
EN
In the current study, structural and electronic properties of ternary dilute nitride InN_{x}P_{1-x} alloys have been investigated by using density functional theory. The equilibrium lattice parameter of studied material has been calculated in zinc-blende phase. 2× 2× 2 supercell with 64 atoms has been used for calculations. The lattice parameter of InN_{0.03125}P_{0.96875} alloy is found to be 5.852 Å. By means of the equilibrium lattice parameter, electronic band structure has been calculated for dilute 3.125% nitride composition. It is found that a ternary InN_{0.03125}P_{0.96875} alloy is a direct band gap semiconductor with energy band gap of 1.198 eV.
5
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The Optoelectronic Properties of Sb Doped BBi Compounds

51%
Ustundag M., Yalcin B., Aslan M., Bagcı S.
Acta Physica Polonica A
|
2016
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vol. 130
|
issue 1
98-100
EN
We have determined structural, electronic and optical properties of BBi_{1-x}Sb_x alloy by using density functional theory based on the full potential linearized augmented plane wave method. For the exchange correlation potential, the generalized gradient approximation of Perdew, Burke, and Ernzerhof has been performed. The structural properties, including lattice constants and bulk modulus have been calculated by changing x concentration. We have investigated the effect of composition on lattice constant, bulk modulus and band gap. Properly, direct/indirect band character of BBi_{1-x}Sb_x has been investigated depending on the x concentration. Then we have determined some basic linear optical properties BBi_{1-x}Sb_x alloy in direct band gap region. The obtained results have been compared with available studies. All the calculations have been performed after geometry optimization. As far as we know, no experimental or theoretical data are presently available for the studied ternary alloy BBi_{1-x}Sb_x (0 < x < 1).
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