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Toxic-free metal halide perovskites have become forefront forcommercialization of the perovskite solar cells and optoelectronic devices. Inthe present study, for the first time we show that particular metal doping inCsGeCl3 halide can considerably enhance the absorbance both in the visible andultraviolet light energy range. By using DFT based first principles method Mnand Ni is doped at the Ge-site of CsGeCl3 halide. We investigate the detailedstructural, optical, electronic and mechanical properties of all the dopedcompositions theoretically. The study of optical properties exhibits that theabsorption edge of both Ni and Mn-doped CsGeCl3 is shifted toward the lowenergy region (red shift) relative to the pristine one. An additional peak isobserved for both doped profile in the visible light energy region. The studyof mechanical properties ensures that both the doped samples are mechanicallystable and ductile as the pristine CsGeCl3. The study of electronic propertiesshows that the excitation of photoelectrons is easier due to the formation ofintermediate states in Mn-doped CsGeCl3. As a result Mn-doped CsGeCl3 exhibitshigher absorptivity in the visible region than the Ni-doped counterpart. Acombinational analysis suggests that CsGe1-xMnxCl3 is the best lead freecandidate among the inorganic prsovskite materials for solar cell andoptoelectronic applications.

Effect of Metal Doping on the Visible Light Absorption, Electronic Structure and Mechanical Properties of Toxic-Free CsGeCl3 Metal Halide