<p>In this study, we adopted a 16-atom simple cubic supercell based on the special quasi random structure approach of Zunger et al. to investigate the structural, electronic and optical properties of InP<sub>x</sub>As<sub>y</sub>Sb<sub>1-x–y</sub> quaternary alloys in zinc blende phase. The calculations were performed using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We employed the local intensity (LDA) and generalized gradient approximation of Wu and Cohen (GGA-WC) to calculate the structural parameters. Both schemes (EV-GGA) and (TB-mBJ) were used to describe the optoelectronic properties. Our calculations show that the lattice constant value of InP<sub>x</sub>As<sub>y</sub>Sb<sub>1-s-y</sub> quaternary alloys decreases almost linearly with increasing P concentration. Electronic results showed that InP<sub>x</sub>As<sub>y</sub>Sb<sub>1-s-y</sub> quaternary alloys exhibit a direct band gap semiconductor for all P concentrations. Furthermore, we observed that the direct band gap of quaternaries increases linearly with P concentrations. The optical properties of InP<sub>x</sub>As<sub>y</sub>Sb<sub>1-s-y</sub> quaternaries, including the dielectric function, optical conductivity, absorption coefficient and the complex refractive index were predicted and discussed in detail. The obtained results make these compounds very promising for optical telecommunications.</p>

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The effect of the incorporation of phosphor on the optoelectronic properties of InAs0.75Sb0.250 ternary for optical telecommunications: DFT calculation

  • Ameur Djili,
  • Miloud Benchehima,
  • Hamza Abid

摘要

In this study, we adopted a 16-atom simple cubic supercell based on the special quasi random structure approach of Zunger et al. to investigate the structural, electronic and optical properties of InPxAsySb1-x–y quaternary alloys in zinc blende phase. The calculations were performed using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We employed the local intensity (LDA) and generalized gradient approximation of Wu and Cohen (GGA-WC) to calculate the structural parameters. Both schemes (EV-GGA) and (TB-mBJ) were used to describe the optoelectronic properties. Our calculations show that the lattice constant value of InPxAsySb1-s-y quaternary alloys decreases almost linearly with increasing P concentration. Electronic results showed that InPxAsySb1-s-y quaternary alloys exhibit a direct band gap semiconductor for all P concentrations. Furthermore, we observed that the direct band gap of quaternaries increases linearly with P concentrations. The optical properties of InPxAsySb1-s-y quaternaries, including the dielectric function, optical conductivity, absorption coefficient and the complex refractive index were predicted and discussed in detail. The obtained results make these compounds very promising for optical telecommunications.