Structural Stability and Optoelectronic Properties of Lead-Free Halide Perovskite CsSnBr3 by Introducing Transition-Metal Dopants.

In order to promote the actual optoelectronic application of lead-free perovskite CsSnBr₃, the stability and optoelectronic properties of metal dopants in the lead-free perovskite CsSnBr₃ have been studied systematically by using first-principles calculations based on density functional theory. Cd and Mn doping is more efficient in CsSnBr₃ than other considered metal dopants by calculating the doped formation energies. The stability of a doping system is related to the atomic radius of the dopant. Cr, Mn and Cu dopants can enlarge effectively the band gap of CsSnBr₃ and show a higher optical absorption coefficient in short wavelength region of visible light compared to undoped ones. Our work may provide a feasible pathway to manipulate and improve the stability and optoelectronic performance of CsSnBr₃. [ABSTRACT FROM AUTHOR]