89 citations · 131 across the 6 of their papers we have counts for
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Design Rules for Optimizing Quaternary Mixed-Metal Chalcohalides
Pascal Henkel, Jingrui Li, Patrick Rinke
Quaternary mixed-metal M(II)2M(III)Ch2X3 chalcohalides are an emerging material class for photovoltaic absorbers that combines the beneficial optoelectronic properties of lead-base…
Screening Mixed-Metal SnM(III)ChX Chalcohalides for Photovoltaic Applications
Pascal Henkel, Jingrui Li, G. Krishnamurthy Grandhi +2
Quaternary mixed-metal chalcohalides (SnBChX) are emerging as promising lead-free perovskite-inspired photovoltaic absorbers. Motivated by recent developments of a firs…
Multi-scale model for the structure of hybrid perovskites: Analysis of charge migration in disordered MAPbI structures
Jari Järvi, Jingrui Li, Patrick Rinke
We have developed a multi-scale model for organic-inorganic hybrid perovskites (HPs) that applies quantum mechanical (QM) calculations of small HP supercell models to large coarse-…
Multi-scale model for disordered hybrid perovskites: the concept of organic cation pair modes
Jingrui Li, Jari Järvi, Patrick Rinke
We have studied the properties of the prototype hybrid organic-inorganic perovskite using relativistic density functional theory (DFT)…
Atomic structure of metal-halide perovskites from first principles: The chicken-and-egg paradox of the organic-inorganic interaction
Jingrui Li, Patrick Rinke
We have studied the prototype hybrid organic-inorganic perovskite CH3NH3PbI3 and its three close relatives, CH3NH3SnI3, CH3NH3PbCl3 and CsPbI3, using relativistic density function…