Polystyrene sulfonic acid (PSS) polymer thin film can be applied to the surface passivation of Si-based semiconductor devices because of its low cost and the ability to be fabricated without the need for extreme temperatures or high vacuum. Here, the phenylsulfonic groups (–pSO₃H, a typical part of PSS) were grafted onto the Sc₂C(OH)₂ the surface to form Sc₂C(OH)₂–pSO₃H. The electronic structure and optical properties were investigated by first-principles calculations. The results show that Sc₂C(OH)₂–pSO₃H is a direct bandgap semiconductor material with a bandgap of 0.99 eV, which is higher than that of Sc₂C(OH)₂. The bandgap of Sc₂C(OH)₂–pSO₃H has a small change by replacing cation H of –pSO₃H with Li, Na and K, indicating that the Sc₂C(OH)₂–pSO₃H maintains its semiconductor properties. The reason is that the conduction band minimum (CBM) state and the valence band maximum (VBM) are mainly determined by the contribution of C 2p states and Sc 3d states of the main body Sc₂C(OH)₂. Versus the conventional photovoltaic material Si, the absorption coefficient of Sc₂C(OH)₂–pSO₃H is very high, thus resulting in a maximum photoelectric conversion efficiency of up to 31 %. These results suggest promising 2D visible light absorption materials that are photovoltaics in solar cells.

聚苯乙烯磺酸（PSS）聚合物薄膜因其成本低廉且无需极端温度或高真空即可制造，可应用于硅基半导体器件的表面钝化。在这里，苯磺酸基团（–pSO ₃ H，PSS的典型部分）被接枝到Sc ₂ C(OH) ₂表面，形成Sc ₂ C(OH) ₂ –pSO ₃ H。电子结构和光学性质通过第一性原理计算进行了研究。结果表明，Sc ₂ C(OH) ₂ –pSO ₃ H是一种直接带隙半导体材料，其带隙为0.99 eV，高于Sc ₂ C(OH) ₂。用Li、Na和K取代-pSO ₃ H中的阳离子H后， Sc ₂ C(OH) _{2 –pSO 3} H的带隙变化很小，表明Sc ₂ C(OH) ₂ –pSO ₃ H保持了其原有的结构。半导体特性。原因在于，导带最小值(CBM)态和价带最大值(VBM)主要由主体Sc 2 C(OH) 2 的C 2 p_态和_Sc 3d态的贡献决定。_{与传统的光伏材料Si相比，Sc 2} C(OH) ₂ –pSO ₃ H的吸收系数非常高，因此光电转换效率最高可达31%。这些结果表明二维可见光吸收材料在太阳能电池中具有光伏发电的前景。