Computational Correlation analysis of In-doped Aluminium Antimonide Alloy for Optoelectronic Applications: A First Principle Study
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 -X) 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
Reference51 articles.
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