First-principles study on Sb-doped SnS2 as a low cost and non-toxic absorber for intermediate band solar cell |
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| Affiliation: | Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, Guangxi Novel Battery Materials Research Center of Engineering Technology, Guangxi Key Laboratory of Processing for Non-Ferrous Metallic and Featured Materials, School of Physical Science and Technology, Guangxi University, Nanning 530004, People''s Republic of China |
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| 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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| Keywords: | Intermediate band solar cell First-principles calculation Tin disulfide Sb-doping |
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