Is it possible perovskite with Flourine will have lower band gap compared to Cl ?

29 February 2024 1 2K Report

I have calculated band structure of a halide perovskite consisting Flourine but its gap is lower than the perovskite with Cl how is this possible?

Jasurbek Gulomov

Dear Mohshina Mansur,

Did you calculate the band structure of perovskite with F and Cl using the same xc functional? Or did you compare your results of perovskite containing F with literature results of containing Cl?

In reality, band gap of the perovskites should increase when atomic radius of the halogens decrease.

Jasurbek Gulomov

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Science method

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