Effective Masses and Electronic and Optical Properties of Nontoxic MASnX<sub>3</sub> (X = Cl, Br, and I) Perovskite Structures as Solar Cell Absorber: A Theoretical Study Using HSE06

Abstract

We calculated the effective masses and electronic and optical properties of CH<sub>3</sub>NH<sub>3</sub>SnX<sub>3</sub> (X = Cl, Br, I) perovskites as a solar cell absorber using the HSE06 hybrid functional. The computed band gaps are direct at the Γ point, ranging from 1.67 to 3.0 eV. The effective masses of carriers and the band gaps decrease from chlorine to iodine. Moreover, their hole masses are comparable to those of CH<sub>3</sub>NH<sub>3</sub>PbX<sub>3</sub> (X = Br and I) phases. The optical dielectric constant does not decrease monotonically when going from X = Cl to Br to I for CH<sub>3</sub>NH<sub>3</sub>SnX<sub>3</sub> perovskites. Under a small isotropic compressive stress, the photon absorption efficiency of CH<sub>3</sub>NH<sub>3</sub>SnX<sub>3</sub> perovskites is slightly improved due to the reduction of the fundamental band gap

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