First-principles study on structural, electronic and optical properties of perovskite solid solutions KB_1−xMg_xI₃ (B = Ge, Sn) toward water splitting photocatalysis

Abstract

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

First-principles study on the optoelectronic and mechanical properties of all-inorganic lead-free fluoride perovskites ABF3 (A = Na, K and B = Si, Ge)

“…These values are slightly larger than those of ABI 3 (A = Cs, Rb and B = Pb, Ge), 68,69 but comparable with those of tetragonal KGeI 3 . 70 We note that the effective masses in AGeF 3 are still small enough for applications as charge carrier conductors.…”

Recent Development and Directions in Printed Perovskite Solar Cells

“…[23] A stable black phase of the perovskite can be obtained when 0.8 ≤ t ≥ 1 and 0.44 < μ <0.9. [24] However, a perfect cubic symmetry of perovskite requires a t-factor between 0.9 and 1. Lowering or exceeding the upper limit of the t-factor can cause a lattice distortion and lead to a non-perovskite yellow phase of the perovskite, [25] which poorer optical absorption, wider band gap, not suitable for optoelectronic devices.…”