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First Principle Computation of Pure and (Sc, P, Bi)-Doped AlSb for Optoelectronic and Photonic Applications

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Abstract

The structural electrical and optical properties of AlXSb (x = Sc, P, Bi) are studied using density functional theory and the exchange—correlation approximation. We use the generalized gradient approximation (GGA-PBE) to compute optoelectronic characteristics of pure and (Sc, P, Bi)-doped materials. The structural features such as bulk moduli, pressure derivatives, and lattice parameters all agree well with the experiment’s findings. Electronic state densities and band structure properties are determined using the GGA-PBE flavor. The calculations demonstrate that undoped AlSb is optically inactive because of the indirect (Γ-L) bandgap. When we doped appropriate materials such as Sc, P and B in pure AlSb, the bandgap shrinks and switches from an indirect bandgap to a direct bandgap (Γ-Γ), enabling the material to start functioning optically. The resultant material promised to be applicable for optoelectronic applications, such as photodetectors, light-emitting diodes, and high-power electronic devices.

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Acknowledgements

We would like to convey our thanks to University of Engineering and Technology Lahore Pakistan the Physics Department that helped this research project be completed successfully. Their expertise, advice, and support were priceless. we would like to express our sincere gratitude to Ural Fedral University, Institute of Physics and Technology, Russia, for their steadfast support, guidance, and astute criticism throughout the study process. We really appreciate the help and knowledge of our research colleagues from Department of Physics Texas Tech University, USA.Their contributions significantly expanded the study's breadth and depth. We recognise the significant contribution made by the Physics Department at Comsats University Lahore whose support in gaining access to pertinent literature and research materials was crucial to the literature review procedure.Additionally, we are grateful for the technical support and help provided by International Islamic University Islamabad a particular area of the research, such as data processing and technical support. We would like to extend our sincere appreciation to all of the study participants because they made this investigation feasible. Their openness to participate and share information was essential to the project’s success.

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Authors and Affiliations

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

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

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

    Zafar Wazir

  3. Institute of Physics (IPT) and Technology, Ural Federal University, 620002, Yekaterinburg, Russia

    Muhammad Aslam

  4. Physics Department, Comsats University (CU) Lahore, Lahore, 54000, Punjab, Pakistan

    Najam Ul Haq

  5. Physics Department, International (IIUI), Islamic University, P.O.Box 1243, Islamabad, Pakistan

    Muhammad Tayyab

  6. Physics Department, Texas Tech University, Lubock, 79415, USA

    Muhammad Usman Ghani

  7. Mathematics Department, University (UOL) of Lahore, Lahor, 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

I declare that this manuscript is original, has not been published before and is not currently being considered for publication elsewhere. SN: compute results write manuscript. AWA: make supervision of of all the research work. ZW, MA, NUH, MM, MT, AA, MUG and KN: make review of work also to help in literature survey and helped in taking results.

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Correspondence to Shafqat Nabi.

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Nabi, S., Anwar, A.W., Wazir, Z. et al. First Principle Computation of Pure and (Sc, P, Bi)-Doped AlSb for Optoelectronic and Photonic Applications. J Inorg Organomet Polym 34, 1808–1821 (2024). https://doi.org/10.1007/s10904-023-02922-3

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