Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study-Reference-Cited by-同舟云学术

Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study

Published:2023-01-13 Issue: Volume: Page:
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Author:

Nabi Shafqat¹,Anwar Abdul Waheed¹,Ahmad Muhammad¹,Haq Najam Ul²,Waqas Rana³,Tayyab Muhammad⁴,Moin Muhammad¹,Ali Anwar¹,Afzal Muhammad⁵,Nabi Kashif⁶

Affiliation:

1. University of Engineering and Technology

2. Comsats University Lahore

3. Agricultural University Faisalabad

4. International Islamic University

5. Minhaj University

6. University of Lahore

Abstract

Abstract The first Principle calculations are made to study the structural electronic and optical properties for 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, bulk modulus (B) examined by Local density approximation (LDA) along 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 gape shifted to direct (Γ – Γ) band gap which shows material is optically active. The optical properties of material including dielectric (Real and imaginary part) 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 optoelectronic devices/applications.

Publisher

Research Square Platform LLC

Reference49 articles.

1. Wang, X., Liu, W., Zhai, C., Yun, J., Zhang, Z.: “DFT calculation on the electronic structure and optical properties of InxGa1-xN alloy semiconductors,” Medziagotyra, 26, 2, pp. 127–132, (2020)

2. Structural, electronic, and optical properties of AlNxSb1 – x alloys through TB–mBJ–PBEsol: DFT study;Bentayeb A;J. Comput. Electron.,2019

3. Owens-Baird, B., et al.: “III-V Clathrate Semiconductors with Outstanding Hole Mobility: Cs8In27Sb19 and A8Ga27Sb19 (A = Cs, Rb),” J. Am. Chem. Soc., 142, 4, pp. 2031–2041, (2020)

4. First-principles calculations of opto-electronic properties of IIIAs (III = Al, Ga, In) under influence of spin–orbit interaction effects;ALI MA;Bull. Mater. Sci.,2019

5. A DFT study on physical properties of III-V compounds (AlN, GaN, AlP, and GaP) in the P3121 phase;Zhang Z;Mater. Res. Express,2021