First-Principles Prediction of a Stable Hexagonal Phase of CH3NH3PbI3
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DOI: 10.1021/acs.chemmater.7b01781
Abstract: Methylammonium lead iodide (CH3NH3PbI3 or MAPbI3) perovskite is a promising new photovoltaic material with high power conversion efficiency. However, its perovskite phase with corner-connected PbI6 octahedra shows poor environmental stability. More recently, MAPbI3 has been… read more here.
Keywords: phase; ch3nh3pbi3; prediction stable; principles prediction ... See more keywords
Prediction of Stable Iron Nitrides at Ambient and High Pressures with Progressive Formation of New Polynitrogen Species
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DOI: 10.1021/acs.chemmater.8b02972
Abstract: Nitride materials are of considerable interest due to their fundamental importance and practical applications. However, synthesis of transition metal nitrides often requires extreme conditions, e.g., high temperature and/or high pressure, slowing down the experimental discovery.… read more here.
Keywords: ambient high; stable iron; prediction stable; high pressures ... See more keywords
Prediction of Stable Ground-State Binary Sodium-Potassium Interalkalis under High Pressures.
Sign Up to like & getrecommendations! Published in 2020 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.0c02506
Abstract: The complex structures and electronic properties of alkali metals and their alloys provide a natural laboratory for studying the interelectronic interactions of metals under compression. A recent theoretical study (J. Phys. Chem. Lett. 2019, 10,… read more here.
Keywords: sodium potassium; state binary; prediction stable; binary sodium ... See more keywords