Abstract:
Lead-free inorganic perovskites have taken the leading position in the race for the commercialization of solar cells and other optoelectronic devices. The structural, electronic, optical, and mechanical properties of pristine CsSnCl3, Cr-, and Mn-doped CsSnCl3 samples have been investigated using density functional theory. To the best of our knowledge, the present study is the first theoretical approach to show that metal (Cr/Mn)-doped CsSnCl3 perovskites exhibit high optical absorption as well as high optical conductivity not only in the visible region but also in the ultraviolet region of light energy. The investigation of the mechanical parameters reveals that both Cr- and Mn-doped CsSnCl3 samples are mechanically stable and highly ductile. A combined analysis suggests that the metal-doped CsSnCl3 samples would be promising lead-free candidates for high performance optoelectronic device applications. The CsSnCl3 metal halide also shows outstanding optoelectronic properties under hydrostatic pressure.
