| Summary: | The CdIn2S4 semiconductor is considered a potential host for the implementation of intermediate band solar cells due to its ideal bandgap value and excellent photoelectric property. In this paper, the electronic structures of group IV elements (Si, Ge, Sn, and Pb)-doped CdIn2S4 have been investigated by using hybrid density functional calculations. In the case of Ge, Sn, and Pb doping, an isolated and partially occupied intermediated band with delocalized characteristics could be created in the bandgap of the host. The results of the projected density of states reveal that the intermediated band is derived from the hybridization between the S-3p and dopant-ns states. Thanks to the assistance of the impurity band, the optical absorption ability of the intermediate band semiconductor is greatly enhanced. Based on the detailed balance theory, the theoretical efficiencies of intermediate band solar cells made by Ge- and Pb-doped CdIn2S4 are estimated to be 45.0% and 49.2%, respectively, which are superior to the Shockley and Queisser limit (40.7%) of a single junction photovoltaic device. Moreover, the experimental synthesis of these impurity semiconductors is relatively feasible because substitutional doping at the octahedral position is energetically favorable. These findings would be helpful to the development of a high-efficiency intermediate band solar cell. © 2022 Author(s).
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