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Correlation between structural, electronic, and optical response of Ga-doped AlSb for optoelectronic applications: a first principle study

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Abstract

Density functional theory is used to examine structural, electronic, and optical properties of Al1−xGaxSb by employing the full potential linear augmented plane wave method. Structure parameters as lattice constants, bulk modulus, pressure derivatives, ground-state energy, and volume optimization are employed by generalizing gradient approximation (GGA-PBE). A remarkable deviation of lattice constant and Bulk modulus is observed by adding the concentration of Ga atoms in AlSb. Electronic properties like band structure and density of states are calculated by GGA-PBE with the addition of the Tran–Blaha-modified Becke–Johnson (TB–mBJ) approach. The calculated results demonstrate that the binary compound AlSb shows an indirect (Γ–X) bandgap and is optically inactive. By increasing Ga concentration in AlSb at varying percentage, bandgap transforms from indirect to direct (Γ–Γ) and the material becomes optically active. There is a marked change in optical behavior in dielectric constant, optical conductivity, reflectivity, refractive index, and absorption coefficient, and energy loss by adding Ga concentration in AlSb. Obtained results are analyzed with experimental data and employed as a gateway to suggest that material is the best candidate for optoelectronic applications.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: We used the well known Simulation package Win2k which is available on the domain and also given the reference. Data can be reproduced using the salient features of this work which are given in the Sect. 2 “Computational details”.]

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Acknowledgements

We acknowledge the physics department University of Engineering and Technology Lahore, the solid-state physics Department the University of Punjab Lahore, The Department of Physics, Ghazi University DG Khan under HEC NRPU Project No. 15785 for financial and computational support and the Department of the Physics, University of Malakand, for providing us the best opportunities and superior services to complete this research work. We can never forget the contributions of Dr Khurshid Aslam Bhatti (Late) for his true guidance and support to complete this research work.

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Authors and Affiliations

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

    Shafqat Nabi, Abdul Waheed Anwar, Muhammad Ahmad & Muhammad Shamoil

  2. Department of Physics, Ghazi University, Dera Ghazi Khan, 32200, Pakistan

    Zafar Wazir

  3. Department of Physics, Faculty of Basic and Applied Sciences, International Islamic University, Islamabad, 44000, Pakistan

    Sardar Sikandar Hayat & Muhammad Tayyab

  4. Department of Mathematics, University of Lahore, Lahore, 54590, Pakistan

    Kashif Nabi

  5. Department of Chemistry, University of Malakand, Malakand, 18800, Pakistan

    Adnan Ali Khan

  6. Department of Physics, Government College Women University, Sialkot, 51310, Pakistan

    Babar Shahzad Khan

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  1. Shafqat Nabi
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Nabi, S., Anwar, A.W., Wazir, Z. et al. Correlation between structural, electronic, and optical response of Ga-doped AlSb for optoelectronic applications: a first principle study. Eur. Phys. J. B 95, 55 (2022). https://doi.org/10.1140/epjb/s10051-022-00287-z

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