Based on density functional theory (DFT), we considered a two-dimension material ZnIn₂S₄ with potential p-type transparent conducting performance. The crystal structures, elastic, electronic properties and band edges of 2D ZnIn₂S₄ are investigated. The calculated density of states and charge distributions show that substituting nitrogen atom for sulfur atom in 2D ZnIn₂S₄ is beneficial to the enhancement of orbitals hybridization, resulting in relative lower hole effective masses and thus facilitate the hole mobility. Moreover, the optical properties involving dielectric function, reflectivity, absorption coefficients, transmittance are shown and analyzed. The obtained results lead to a conclusion that ZnIn₂S_3.89N_0.11 is a promising p-type transparent conducting material and expected to apply in practice.

基于密度泛函理论（DFT），我们考虑了一种具有潜在p型透明导电性能的二维材料ZnIn ₂ S _{4 。研究了二维ZnIn 2} S ₄的晶体结构、弹性、电子特性和能带边缘。计算的态密度和电荷分布表明，用氮原子取代二维 ZnIn ₂ S _{4中的硫原子}有利于增强轨道杂化，导致相对较低的空穴有效质量，从而促进空穴迁移率。此外，还显示和分析了涉及介电函数、反射率、吸收系数、透射率的光学特性。所得结果得出结论，ZnIn ₂ S _3.89 N _0.11是一种很有前途的p型透明导电材料，有望应用于实际应用。