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Structural and Electronic Properties of Ternary Al_xIn_{1-x}P Alloys

100%
Bagci S., Yalcin B.
Acta Physica Polonica A
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2015
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vol. 128
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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.
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Band Gap Calculations of Ternary InN_{0.03125}P_{0.96875} Alloy

81%
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.
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