High-throughput computational search for high carrier lifetime, defect-tolerant solar absorbers

Abstract

The solar absorber is a key component in a solar cell as it captures photons and converts them into electron-hole pairs. Its efficiency is driven by the carrier lifetime and...

Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films

“…This has led to an explosion in new avenues of p-type TCM research, [3][4][5][6] with database-screening and machine-learning driven discovery bringing countless potential materials to the attention of the community. [7][8][9][10][11][12] Non-oxides are particularly attractive candidates as p-type TCMs because the valence orbitals on the anion tend to be more diffuse than the oxygen 2p orbitals at the heart of more traditional materials, and oen form valence band maxima with greater dispersion. This trend was quantied by Varley and co-workers in 2017, where they surveyed 30000 structures on the Materials Project, 13 nding that phosphides had a median hole effective mass around 5m e lower than that of oxides.…”

Latest directions in p-type transparent conductor design

“…Indeed, an increasing number of studies concerning the discovery of new battery and solar cell materials are making use of wide-scale database screening. [126][127][128] Searching beyond known compounds in databases, noted by Walsh and Park, 129 and into unchartered territory may reveal new directions for p-type TCM research -success has already been seen in the photovoltaics field, where machine-learning models have been able to predict chemical compositions that will produce band gaps suitable for solar energy applications using only earth abundant materials. 130 However, the results from such large-scale screening studies will only ever be as reliable as the databases upon which they are built, and also often return complicated quaternary and quinary crystal structures, which pose significant challenges for theorists and experimentalists alike.…”

Emerging Earth-Abundant Solar Absorbers

“…While successful in identifying promising material classes, those studies do not explicitly consider the carrier lifetime, which is controlled by nonradiative recombination processes involving defects. Dahliah et al performed an ab initio high-throughput screening of 7000 Cu-based materials taking into account carrier lifetime and defect-mediated recombination . The study uses a modified Shockley and Queisser (SQ) model that accounts for nonradiative lifetimes and concepts presented by Kirchartz et al and Kim et al K 3 Cu 3 P 2 and Na 2 CuP are identified as potential p -type absorbers that are composed of Earth-abundant elements.…”

“…Dahliah et al performed an ab initio high-throughput screening of 7000 Cu-based materials taking into account carrier lifetime and defect-mediated recombination. 47 The study uses a modified Shockley and Queisser (SQ) model that accounts for nonradiative lifetimes and concepts presented by Kirchartz et al 48 and Kim et al 49 K 3 Cu 3 P 2 and Na 2 CuP are identified as potential p-type absorbers that are composed of Earth-abundant elements. In a departure from perovskite-inspired materials, these candidates do not feature lone pair cations.…”