Abstract
Electronic structures and optical properties of single-layer In1−xGaxN are studied by employing Heyd-Scuseria-Ernzerh (HSE) method based on the first-principles. The band structure and density of states (DOS) of single-layer In1−xGaxN are calculated, and the band gap ranges from 1.8 eV to 3.8 eV as the ratio x changes, illustrating the potential for the tunability of band gap values via Ga doped. We also have investigated optical properties of single-layer In1−xGaxN such as dielectric function, refractive index and absorption coefficient, the main peak of dielectric function spectrum and the absorption edge are found to have a remarkable blue-shift as the concentration of Ga increases. Furthermore, the optical properties of single-layer In1−xGaxN are analyzed based on the band structures and DOS analysis. Such unique optical properties have profound application in nanoelectronics and optical devices.
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