Strain-Engineered electronic and optical properties of 2D InxGa1-xN: A first-principles study

Two-dimensional (2D) materials, with their atomic-level thickness and unique properties, have gained significant attention for potential applications in future nanodevices. In this study, the mechanical, electronic, and optical properties of 2D In_xGa_1-xN materials are systematically investigated using first-principles calculations. The results reveal that the Young’s modulus of these materials decreases from 109.66 N m⁻¹ to 66.70 N m⁻¹ with increasing In content, indicating reduced stiffness, while the deformation ranges up to 18 %. Additionally, the bandgap of 2D In_xGa_1-xN materials can be finely tuned from 2.28 eV to 0.23 eV by varying the In composition and applying uniaxial strain. This tunability offers the potential to optimize the materials for different electronic applications. Optical absorption analysis demonstrates a pronounced anisotropic response to uniaxial strain, particularly in the UV and visible light regions, suggesting that strain engineering can be used to tailor light absorption for specific optoelectronic functions. These findings highlight the versatility of 2D In_xGa_1-xN materials, showing great promise for next-generation flexible electronics, photovoltaics, and photodetectors, where both mechanical flexibility and optical performance are crucial to these materials.