Electronic and light absorption properties of metal adsorbed In2Se3 monolayer

Abstract

With its excellent optical and electrical characteristics, two-dimensional (2D) In2Se3 has a lot of potential uses in flexible electronics, photodetectors, and phase-change memory, and so on. In this study, we have systematically investigated the electronic structure and light absorption properties of a metal atom adsorbed monolayers of In2Se3 using density functional theory. The findings indicate that the most stable sites of different metal adsorbed In2Se3 monolayer materials are different. All metal atoms adsorbed In2Se3 (M-In2Se3) systems have good stability. After the adsorption of metal atoms on all M-In2Se3 systems, it can be seen by their energy band structures that all systems exhibit metallic behavior. It is illustrated that the adsorption of metal atoms can modulate the change of In2Se3 material from semiconductor to metal. Similarly, the densities of states plots show the metallic nature of the M-In2Se3 system structure and indicate that adsorbed metal atoms can change the properties of the In2Se3 material itself. And interestingly, in the M-In2Se3 system, the ultraviolet (UV) region exhibits significantly enhanced absorption peaks, demonstrating that the addition of metal atoms can improve the In2Se3 material’s ability to absorb light. Finally, reference light absorption spectrum, it is found that placing spherical metal nanoparticles on top of 100 nm thick In2Se3 nanosheets could excite the localized surface plasmon resonance. And among them, Au nanoparticles have the most impact on the localization of electric fields. It indicates that the introduction of Au significantly enhances the absorption properties of the material. This suggests that the metal atom adsorbed In2Se3 system will be favorable for its application in optical devices as well as electronic devices.