Metal-shrouded two-dimensional (2D) semiconductors exhibit potential applications as sensors, catalysts, and energy storage devices due to their excellent electronic and mechanical properties. In this work, we investigated a series of 2D materials, that is, M₂X and M₂X₃ (M = Tl, In and X = O, S, Se) chalcogenides, by using First-principles calculation based on density functional theory. We calculated the electronic and optical properties of these 2D materials. Results show that M₂X chalcogenides, except 1T-In₂O and 2H-In₂O, are metal-shrouded 2D semiconductors. In addition, the absorption coefficients of M₂X exhibited optical absorption over a wide wavelength range in the visible- and ultraviolet-light regions because of their moderate-sized bandgap. Such results provide theoretical basis for exploring the potential optoelectronic applications of metal-shrouded 2D semiconductors.

金属包覆的二维（2D）半导体由于其出色的电子和机械性能而具有潜在的传感器，催化剂和能量存储设备的应用前景。在这项工作中，我们通过基于密度泛函的第一性原理计算，研究了一系列2D材料，即M ₂ X和M ₂ X ₃（M = Tl，In和X = O，S，Se）硫族化物。理论。我们计算了这些2D材料的电子和光学特性。结果表明，除了1T-In ₂ O和2H-In ₂ O外，M ₂ X硫属化物是金属包裹的2D半导体。另外，M ₂的吸收系数由于X具有适中的能带隙，X在可见光和紫外光区域的宽波长范围内都表现出光吸收。这些结果为探索金属包覆的2D半导体的潜在光电应用提供了理论基础。