Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells

Abstract

We search for homovalent alternatives for A, B, and X-ions in ABX 3 type inorganic halide perovskites suitable for tandem solar cell applications. We replace the conventional A-site organic cation CH 3 NH 3 , by 3 inorganic cations, Cs, K, and Rb, and the B site consists of metals; Cd, Hg, Ge, Pb, and Sn This work is built on our previous high throughput screening of hybrid perovskite materials (Kar et al 2018 J. Chem. Phys. 149, 214701). By performing a systematic screening study using Density Functional Theory (DFT) methods, we found 11 suitable candidates; 2 Cs-based, 3 K-based and 6 Rb-based that are suitable for tandem solar cell applications.

Extensive Benchmarking of DFT+U Calculations for Predicting Band Gaps

“…Moreover, this work shows that DFT+U with Hubbard parameters determined nonempirically can be used to predict reliable band gaps at lower computational cost than that of hybrid functionals (such as HSE06 [96,97]) that are popular for predicting band gap values. This is important for high-throughput studies that require efficient and reliable estimates of the band gaps at moderate computational cost for various technologically relevant materials such as photocatalysts [98,99], solar cells [100,101], and transparent conductors [102].…”

RbSnX3 (X = Cl, Br, I): promising lead-free metal halide perovskites for photovoltaics and optoelectronics

“…Temperature-dependent structural phase transitions are very common in halide perovskites. 5–7 Different perovskites have been found in multiple crystallographic phases at different temperatures and the common phases are cubic, tetragonal, and orthorhombic. 6,7 However, the cubic phase is the most common phase among the perovskite materials.…”

“…5–7 Different perovskites have been found in multiple crystallographic phases at different temperatures and the common phases are cubic, tetragonal, and orthorhombic. 6,7 However, the cubic phase is the most common phase among the perovskite materials. 6 Moreover, the cubic perovskite phase is widely accepted as a room-temperature phase which is generally found at a higher temperature compared to other existing phases, therefore the cubic phase is also called the high-temperature phase.…”

“…Like other perovskites, our considered perovskites have been found in different phases. 7,17,18 However, we focus on the cubic phase, 6 as the perovskites with promising photovoltaic and optoelectronic properties are mostly cubic. 2–4 Nevertheless, studying the cubic phase of RbSnX 3 (X = Cl, Br, I) can provide a great opportunity to compare our results with other perovskites and it will lead to obtaining optimum properties for photovoltaics and optoelectronics.…”

First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

“…Goldschmidt tolerance factor (t G ) is a useful index to predict which crystal structure is favorable. 70 Using the ionic radii r, the Goldschmidt tolerance factor of KBI 3 (B ¼ Mg, Ge, Sn) is calculated as follows, 55,71…”