First-principles calculations to investigate structural, electronic and optical properties of two-dimensional ZnIn2S4

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 ZnIn2S3.89N0.11 is a promising p-type transparent conducting material and expected to apply in practice.