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

Shafqat Nabi, Abdul Waheed Anwar, Zafar Wazir, Sardar Sikandar Hayat (), Muhammad Ahmad, Muhammad Tayyab, Kashif Nabi, Muhammad Shamoil, Adnan Ali Khan and Babar Shahzad Khan
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Shafqat Nabi: University of Engineering and Technology
Abdul Waheed Anwar: University of Engineering and Technology
Zafar Wazir: Ghazi University
Sardar Sikandar Hayat: International Islamic University
Muhammad Ahmad: University of Engineering and Technology
Muhammad Tayyab: International Islamic University
Kashif Nabi: University of Lahore
Muhammad Shamoil: University of Engineering and Technology
Adnan Ali Khan: University of Malakand
Babar Shahzad Khan: Government College Women University

The European Physical Journal B: Condensed Matter and Complex Systems, 2022, vol. 95, issue 3, 1-12

Abstract: 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. Graphical abstract

Date: 2022
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DOI: 10.1140/epjb/s10051-022-00287-z

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