Abstract
Non-toxic (lead-free) inorganic perovskites have seized the leading position in the race for the commercialization of solar cells and other photovoltaic devices. The present study is the first theoretical approach to show that metal (Cr/Mn)-doped CsSnCl(3) perovskites exhibit high optical absorption, high photoconductivity, and high dielectric constant not only in the visible but also in the ultraviolet region of light energy due to the narrowing band gap. We carried out density functional theory (DFT) investigations to find the structural, electronic, optical, and mechanical properties of pristine CsSnCl(3), Cr-, and Mn-doped CsSnCl(3) samples in detail. The investigation of the optical functions displayed that the absorption edges of both Cr- and Mn-doped CsSnCl(3) shifted greatly in the direction of the low photon energy area (red-shift) compared with the pristine sample. An extra very high intensity peak of absorption was noted for both Cr- and Mn-doped CsSnCl(3) in the visible energy region. The investigation of the mechanical parameters revealed that both Cr- and Mn-doped CsSnCl(3) samples were as mechanically stable and highly ductile as the pure CsSnCl(3) sample. The investigation of the electronic properties demonstrated that the creation of intermediate states in the band gap for both the Cr- and Mn-doped CsSnCl(3) samples made the transition of excited photoelectrons to the conduction band from the valence band easier. A combined study suggested that Mn-doped CsSnCl(3) was better suited for applications in high potency solar cells and other optoelectronic devices than the other inorganic metal halide perovskites.