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Addition of large organic molecules to halide perovskites has been shown to provoke dimensionality reduction and formation of two‐dimensional phases that demonstrate improved long‐term stabilities. Optoelectronic properties of the resulting 2D layered perovskites are strongly influenced by the chemical nature of the additive molecules, which opens immense possibilities for preparation of materials...
First-principles density functional theory (DFT) calculations using the generalized gradient approximation (GGA) have been used to expand the analysis of the adsorption properties of polynitrogen and high nitrogen compounds on Al(111) and AlN(0001) surfaces. The electron-ion interaction has been described using ultrasoft (PAW) pseudopotentials in the case of Al (AlN). All calculations have been done...
First principles molecular dynamics simulations allow us to model the highly complex and non-intuitive properties that matter exhibits when it is subject to extreme pressure and temperature conditions.
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