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First-principles calculations to investigate structural, electronic and optical properties of In-doped aluminium antimonide alloy for optoelectronic applications

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Abstract

The first Principle calculations are made to study the structural electronic and optical properties of indium-doped aluminum antimonide. The most appropriate method of density functional theory (DFT) naming Full Potential Linearized Augmented Plane Wave (FP-LAPW) is used. The structural properties like Lattice constant (a), pressure derivative, and bulk modulus (B) of Al1−xInxSb (x = 0, 0.25, 0.5, 0.75) are examined with generalized gradient approximation (GGA). Generalized gradient approximation along with TB-mBJ is used to determine electronic parameters like band structure along and density of states. According to the computed results the binary compound AlSb is optically inactive and exhibits an indirect (Γ-L) band gap. By increasing the concentration of indium with different percentages, the indirect band gap shifted to the direct (Γ-Γ) band gap which shows the material is optically active. The optical properties of the material including dielectric (Real and imaginary parts) constant, reflectivity, refractive index, energy loss, absorption coefficient, and optical conductivity have changed significantly. Electronic and optical properties are modified by (TB-mBJ) approach. The results obtained are examined with experimental data and utilized as a starting point to propose that the material is the superlative choice for the manufacturing of p-n junctions, photo-detectors, laser, photo-diodes, transistors and solar spectrum absorptions in the visible, infrared and ultraviolet energy ranges.

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The datasets generated and/or analyzed during the current study are available from the corresponding author upon reasonable request.

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Acknowledgements

The authors would like to thank the University of Engineering and Technology Lahore Pakistan, International Islamic University Islamabad, University of Lahore Pakistan, University of Agriculture Faisalabad Pakistan, and Minhaj University Lahore Pakistan for computational facilities.

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Authors and Affiliations

  1. Department of Physics, University of Engineering and Technology Lahore, Lahore, 54890, Punjab, Pakistan

    Shafqat Nabi, Abdul Waheed Anwar, Muhammad Ahmad, Muhammad Moin & Anwar Ali

  2. Department of Physics, Comsats University Lahore, Lahore, 54000, Punjab, Pakistan

    Najam Ul Haq

  3. Department of Physics, University of Agricultural Faislabad, Faisalabad, 38000, Punjab, Pakistan

    Muhammad Waqas Haider

  4. Department of Physics, Ghazi University, Dera Ghazi Khan, 32200, Punjab, Pakistan

    Zafar Wazir

  5. Department of Physics, International Islamic University Islamabad, Islamabad, 1243, Pakistan

    Muhammad Tayyab

  6. Department of Mathematics, Minhaj University, Lahore, 54590, Punjab, Pakistan

    Muhammad Afzal

  7. Department of Mathematics, University of Lahore, Lahore, 54590, Punjab, Pakistan

    Kashif Nabi

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  1. Shafqat Nabi
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  2. Abdul Waheed Anwar
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Contributions

SN, AWA, MA, NUH, RW, MT, MM, ZW and AA help to perform the material search, computational simulations and facilitate the writing of this manuscript. MA and KN help to analyze data, Graphical work and remained involved in valuable discussions on the research work.

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Correspondence to Shafqat Nabi.

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Nabi, S., Anwar, A.W., Ahmad, M. et al. First-principles calculations to investigate structural, electronic and optical properties of In-doped aluminium antimonide alloy for optoelectronic applications. Opt Quant Electron 55, 799 (2023). https://doi.org/10.1007/s11082-023-05091-2

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