<abstract xmlns="http://www.w3.org/1999/xhtml">

Structural stability, electronic, optical, and photovoltaic properties of pure and doped InP were evaluated by using first principles calculations via the density functional theory (DFT). The exchange-correlation potential is treated with generalized gradient approximation (GGA-PBE). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (TB-mBJ) is employed, because it gives very accurate results of the band gap in solids. Our results reveal that all compounds are energetically and mechanically stable. It is found that for Y concentrations less than 30%, the favored structure is a Zinc blende-like one, while for Y concentrations greater than 30%, the favored structure is a NaCl-like structure. The substitution of In by Y is found to be able to enlarge the direct bandgap of about 34% (from 1.43 eV to 2.17 eV) and confirms the semiconductor behavior for zinc blende stable structures. The absorption coefficient is reasonably exceeding 105 <italic>cm</italic>−1 for YxIn1-xP alloys in the case (x=0 and x=25%). The reflectivity shows less than 30% around the energy value of 2 eV and an efficiency of solar cell of 18% can be achieved for Y0.25In0.75P. Also, a thickness of <italic>L</italic> = 1<italic>μm</italic> is enough to confirm the experimental data. Regarding to the matching of lattice parameters (a mismatch &lt; 4%) of InP and Y0.25In0.75P and the band gap energy difference made Y0.25In0.75P suitable for optoelectronic and photovoltaic devices in particularity as Tandem solar cells (Y0.25In0.75P/InP) and quantum well (Y0.25In0.75P/InP/Y0.25In0.75P) applications. In the absence of experimental works, our results can be useful for further studies.
</abstract>

Structural stability, electronic, optical, and photovoltaic properties of pure and doped InP were evaluated by using first principles calculations via the density functional theory (DFT). The exchange-correlation potential is treated with generalized gradient approximation (GGA-PBE). Additionally, the Tran Blaha modified Becke-Johnson exchange potential (TB-mBJ) is employed, because it gives very accurate results of the band gap in solids. Our results reveal that all compounds are energetically and mechanically stable. It is found that for Y concentrations less than 30%, the favored structure is a Zinc blende-like one, while for Y concentrations greater than 30%, the favored structure is a NaCl-like structure. The substitution of In by Y is found to be able to enlarge the direct bandgap of about 34% (from 1.43 eV to 2.17 eV) and confirms the semiconductor behavior for zinc blende stable structures. The absorption coefficient is reasonably exceeding 105 cm−1 for YxIn1-xP alloys in the case (x=0 and x=25%). The reflectivity shows less than 30% around the energy value of 2 eV and an efficiency of solar cell of 18% can be achieved for Y0.25In0.75P. Also, a thickness of L = 1μm is enough to confirm the experimental data. Regarding to the matching of lattice parameters (a mismatch < 4%) of InP and Y0.25In0.75P and the band gap energy difference made Y0.25In0.75P suitable for optoelectronic and photovoltaic devices in particularity as Tandem solar cells (Y0.25In0.75P/InP) and quantum well (Y0.25In0.75P/InP/Y0.25In0.75P) applications. In the absence of experimental works, our results can be useful for further studies.

Investigation of the Optoelectronic and Photovoltaic Properties of YxIN1-xP Alloys using First Principles Calculations

Laboratoire de Microphysique et de Nanophysique (LaMiN)

Annals of West University of Timisoara - Physics

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Investigation of the Optoelectronic and Photovoltaic Properties of YINP Alloys using First Principles Calculations

Structural stability, electronic, optical, and photovoltaic properties of pure and doped InP were evaluated by using first principles calculations via the...

Investigation of the Optoelectronic and Photovoltaic Properties of Y_xIN_1-xP Alloys using First Principles Calculations

Published Online: Nov 28, 2022

Page range: 126 - 147

Received: Sep 20, 2022

Accepted: Nov 08, 2022

DOI: https://doi.org/10.2478/awutp-2022-0009

Keywords
DFT, FP-LAPW, Doping, structural stability, phase transition, optoelectronic properties, photovoltaic properties

© 2022 Khedija Talbi et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Investigation of the Optoelectronic and Photovoltaic Properties of YxIN1-xP Alloys using First Principles Calculations

Published Online: Nov 28, 2022

Page range: 126 - 147

Received: Sep 20, 2022

Accepted: Nov 08, 2022

DOI: https://doi.org/10.2478/awutp-2022-0009

KeywordsDFT, FP-LAPW, Doping, structural stability, phase transition, optoelectronic properties, photovoltaic properties

© 2022 Khedija Talbi et al., published by Sciendo

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Investigation of the Optoelectronic and Photovoltaic Properties of Y_xIN_1-xP Alloys using First Principles Calculations

Keywords
DFT, FP-LAPW, Doping, structural stability, phase transition, optoelectronic properties, photovoltaic properties