High-throughput Computational Study of Halide Double Perovskite Inorganic Compounds

Abstract

Double perovskite halides are a class of materials with diverse chemistries that are amenable to solution-based synthesis routes, and display a range of properties for diverse potential applications. Starting from a consideration of the octahedral and tolerance factors of 2000 candidate double-perovskite compounds, we compute structural, electronic and transport properties of 1000 compounds using first-principles 1 calculations. The computational results have been assembled in a database that is accessible through the Materials Project online. As one potential application, double perovskites are promising candidates in the search for lead-free halide photovoltaic absorbers. We present the application of our database to aid the discovery of new double perovskite halide photovoltaic materials. Forty compounds from five categories were identified as promising solar absorber candidates and the complex chemical trends for band gap within each category are analyzed, to provide guidelines for the use of subtitutional alloying as a means of tuning the electronic structure. Other possible applications of the database are also discussed briefly.

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

“…Bandgap tuning by alloying of Cs 2 AgBiCl 6 nanocrystals resulted in a series of Cs 2 Na x Ag 1−x BiCl 6 (x = 0, 0.25, 0.5, 0.75, and 1) double perovskite nanocrystals that showed an increase in optical bandgap from 3.39 eV (x = 0) to 3.82 eV (x = 1) and a 30-fold increment in weak photoluminescence (Lamba et al, 2019). Other materials generated by replacing the B ′ -site species in A 2 BB ′ X 6 with transition metals such as Mn 3+ (Locardi et al, 2018;Nandha and Nag, 2018;, Cr 3+ (Zhao et al, 2019), etc., via partial or heavy doping play a significant role in the discovery of innovative halide double perovskite materials for optoelectronics (Jain et al, 2017;Bartel et al, 2019;Cai et al, 2019;Li and Yang, 2019).…”

Prospects for defect engineering in Cu2ZnSnS4 solar absorber films

“…Modern materials screening methods are continuing to identify new candidate compound semiconductors, many from unexplored landscapes of the periodic table including inorganic pnictides, chalcogenides and halides. [1][2][3][4][5][6] However, for such complex materials, providing condent judgement on practical potential and homing in on optimal growth conditions are major challenges.…”

High‐throughput computational materials screening and discovery of optoelectronic semiconductors

“…16 Thus, SLME is an essential criterion in HT screening of PV materials. 22,133 In the recent past, lead (Pb)-based perovskite solar cells have attracted tremendous research attention due to the high power conversion efficiencies in PV technology. However, before being applied commercially, there are still two issues that need to be addressed: the toxic nature of Pb and the poor stability of perovskite in the humid environment.…”

“…Some recent studies have shown that these issues can be overcome by cation transmutation approach to design Pb-free perovskites with high stability and nontoxicity. 21,22,52,86,[133][134][135][136][137] One promising strategy to stabilize the ABX VII 3 perovskite and make the lead free is to substitute a pair of B-site cations (with formal +1 and +3 oxidation states) in place of the divalent Pb 2+ ions (Figure 2). This leads to formation of lead-free halide double perovskites.…”