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
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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
