A. Subramani, B. Radatović, J. Luxa, C. Senthil, S. Mourdikoudis, S. David, Z. Sofer
University of chemistry and Technology,
Czech Republic
Keywords: nonlinear optics, second-harmonic generation (SHG), 2D materials density functional theory (DFT)
Summary:
The nonlinear optical (NLO) properties and electronic behavior of monolayer AgInP₂Se₆ and AgInP₂S₆ were investigated using density functional theory (DFT) . For AgInP₂Se₆ and AgInP₂S₆, band gaps at high-symmetry points were calculated to be 0.925 eV and 1.331 eV, respectively. The reduced band gap of AgInP₂Se₆ enhances its nonlinear optical response, making it suitable for photonic applications such as frequency conversion and photodetection. Further AgInP₂S₆ and AgInP₂Se₆, key optical parameters, including dielectric constants, polarizability tensors, and second-order nonlinear susceptibilities, were evaluated. AgInP₂Se₆ demonstrated significantly enhanced NLO responses compared to AgInP₂S₆, attributed to its higher polarizability and dielectric permittivity. This study highlights the potential of these chalcogenides for advanced nonlinear optical applications, such as second-harmonic generation and frequency conversion, and provides insights into the design of high-performance photonic and optoelectronic materials.