The Perdew–Burke–Ernzerhof (PBE) generalized gradient approximation (GGA + U) is adopted to simulate the electronic structures and optical properties of AgInS₂ semiconductors with S substitution by chalcogenides. AgIn(S, O)₂ semiconductor can be synthesized at the normal conditions due to the formation energy. All chalcogenides doping in AgInS₂ remain the semiconductor with the narrow band gaps. In the presence of the impurities, the contributions from p states of chalcogenides are involved, accountable for the reduction of the band gaps. Using the reflectivity and absorption coefficients, the optical properties with extensive absorption range and low reflectivity are attained by incorporating AgInS₂ semiconductors with chalcogenides. Finally, this theoretical work launches a broader understanding of the absorber materials and also predicts the natural properties as the alternative for the solar cell applications.

采用 Perdew-Burke-Ernzerhof (PBE) 广义梯度近似 (GGA + U) 来模拟硫族化物取代 S的 AgInS ₂半导体的电子结构和光学性质。由于形成能，AgIn(S,O) ₂半导体可以在正常条件下合成。AgInS _{2 中}掺杂的所有硫属化物保持带隙窄的半导体。在存在杂质的情况下，涉及硫属元素化物的 p 态的贡献，导致带隙的减小。利用反射率和吸收系数，通过掺入 AgInS ₂获得具有广泛吸收范围和低反射率的光学特性含硫属化物的半导体。最后，这项理论工作开启了对吸收材料的更广泛理解，并预测了作为太阳能电池应用替代品的自然特性。