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SUBSTITUTIONAL AND VACANCY DEFECTS IN TWO-DIMENSIONAL ALSB: A FIRST PRINCIPLE APPROACH
Abstract:
Two-dimensional (2D) materials have garnered significant interest due to their unique electronic, optical, and mechanical properties. In this study, we investigate the behavior of substitutional and vacancy defects in a two-dimensional alloy of aluminum antimonide (AlSb) using a first-principle approach based on density functional theory (DFT).
Using DFT calculations, we determine the structural, electronic, and energetic properties of substitutional and vacancy defects in the AlSb lattice. Substitutional defects involve the replacement of an Al or Sb atom by a foreign atom, while vacancy defects result from the removal of an atom from the lattice. The formation energies and stability of these defects are calculated to understand their likelihood of occurrence in the material.
Our results reveal that the substitutional defects exhibit distinct characteristics depending on the nature of the substitution. We observe variations in the electronic band structure, density of states, and charge distribution around the substituted atom, which can significantly influence the material’s properties. Furthermore, the energy landscapes associated with vacancy defects highlight the impact of structural rearrangements and local strain induced by the missing atoms.
By analyzing the defect formation energies, we identify the most favorable defect types and explore the underlying mechanisms governing defect formation and migration. Additionally, we investigate the impact of these defects on the material’s electronic transport properties, providing insights into their influence on device performance and potential applications.
Overall, our first-principle study provides a comprehensive understanding of substitutional and vacancy defects in two-dimensional AlSb. The insights gained from this work can guide experimental efforts in defect engineering, enabling the design and optimization of AlSb-based devices with enhanced performance and tailored functionalities.
SUBSTITUTIONAL AND VACANCY DEFECTS IN TWO-DIMENSIONAL ALSB: A FIRST PRINCIPLE APPROACH, GET MORE MATERIALS SCIENCE AND ENGINEERING
