Synthesis and Characterization of Molybdenum- and Sulfur-Doped FeSe

[Image: see text] During the past decade, two-dimensional (2D) layered materials opened novel opportunities for the exploration of exciting new physics and devices owing to their physical and electronic properties. Among 2D materials, iron selenide has attracted much attention from several physicists as they provide a fruitful stage for developing new superconductors. Chemical doping offers a powerful approach to manipulate and optimize the electronic structure and physical properties of materials. Here, to reveal how doping affects the physical properties in FeSe, we report on complementary measurements of molybdenum- and sulfur-doped FeSe with theoretical calculations. Mo(0.1)Fe(0.9)Se(0.9)S(0.1) was synthesized by a one-step solid-state reaction method. Crystal structure and morphology were studied using powder X-ray diffraction and scanning electron microscopy. Thermal stability and decomposition behavior in doped samples were studied by thermogravimetric analysis, and to understand the microscopic influence of doping, we performed Raman spectroscopy. First-principles calculations of the electronic structure illustrate distinct changes of electronic structures of the substituted FeSe systems, which can be responsible for their superconducting properties.