Abstract
Tin disulfide has attracted much attention on solar cell study due to its excellent optoelectronic properties in addition to just containing low-cost and non-toxic elements. Based on the HSE06-hybrid function calculations combined with Grimme's dispersion-correction method, a half-filled and delocalized intermediate band(IB) is presented in the main band gap of SnS2 after partially Sb substituting on Sn site, which is made of the antibonding states of Sb-s and S-p states. Three-photon absorption can be realized in the doped sample and its corresponding absorption coefficient is enhanced at the visible light region thanks to the isolated and half-filled IB above the original valence band. Furthermore, SbSn always has the lowest formation energy than other Sb-related defects (i.e. SbS and Sbi) based on the defect formation energy calculations. Therefore, Sb-doped SnS2 is suggested as a promising candidate for the absorber of intermediate band solar cell.
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