Published October 5, 2023 | Version v1
Dataset Open

Dataset: Tautomeric Mixture Coordination Enables Efficient Lead-Free Perovskite LEDs

Creators

  • 1. EPFL

Description

Molecular dynamics trajectories showing the adsorption, clustering and tautomerization of Cyanuric acids molecules on 2D TEA2SnI4 and 3D CsSnI3 Perovskites

Typical input file for running these simulations on CP2k

Files

Files (2.4 GB)

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md5:7e5983ddfe59850a8d55d08356a4ed57
2.0 kB Download
md5:69d85d45906f532d43eae23784cbf7c1
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md5:e6bcec088b70efdfb31230989b3bbfcd
211.0 MB Download