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The effect of the incorporation of phosphor on the optoelectronic properties of InAs 0.75 Sb 0.250 ternary for optical telecommunications: DFT calculation
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Abstract
The super cell 16 atoms special quasi-random structures have been used, to investigate the structural, electronic and optical properties of InPxAsySb1−s−y quaternary alloys in zinc blende phase with a number of concentrations (1-x-y = 0.250) and x ranging from 0 to 0.750 in step of 0.125. The calculations were performed using density functional theory (DFT) as implemented under the full potential linearized augmented plane wave (FP-LAPW) method. We employed the local intensity (LDA) and generalized gradient approximation of Wu and Cohen (GGA-WC) to calculate the structural parameters. The two schemes (EV-GGA) and (TB-mBJ) were also used to describe the optoelectronic properties. The equilibrium structural parameters found are in good agreement with the previous results. Electronic results showed that InPxAsySb1−s−y quaternary alloys are a direct band gap semiconductor for all P concentrations. In addition, (TB-mBJ) results revealed that the increase in P content (x) did change the electronic band gap (Eg) from 0.475 eV for x = 0 to 1.106 eV for x = 0.750. 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.
Title: The effect of the incorporation of phosphor on the optoelectronic properties of InAs 0.75 Sb 0.250 ternary for optical telecommunications: DFT calculation
Description:
Abstract
The super cell 16 atoms special quasi-random structures have been used, to investigate the structural, electronic and optical properties of InPxAsySb1−s−y quaternary alloys in zinc blende phase with a number of concentrations (1-x-y = 0.
250) and x ranging from 0 to 0.
750 in step of 0.
125.
The calculations were performed using density functional theory (DFT) as implemented under the full potential linearized augmented plane wave (FP-LAPW) method.
We employed the local intensity (LDA) and generalized gradient approximation of Wu and Cohen (GGA-WC) to calculate the structural parameters.
The two schemes (EV-GGA) and (TB-mBJ) were also used to describe the optoelectronic properties.
The equilibrium structural parameters found are in good agreement with the previous results.
Electronic results showed that InPxAsySb1−s−y quaternary alloys are a direct band gap semiconductor for all P concentrations.
In addition, (TB-mBJ) results revealed that the increase in P content (x) did change the electronic band gap (Eg) from 0.
475 eV for x = 0 to 1.
106 eV for x = 0.
750.
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.
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