177 citations · 257 across the 8 of their papers we have counts for
8 papers
Dynamic Local Structure in Caesium Lead Iodide: Spatial Correlation and Transient Domains
William Baldwin, Xia Liang, Johan Klarbring +8
Metal halide perovskites are multifunctional semiconductors with tunable structures and properties. They are highly dynamic crystals with complex octahedral tilting patterns and st…
Confinement of Vibrational Modes in Nanocrystalline Silicon
Luigi Bagolini, Alessandro Mattoni, Mark T. Lusk
It is possible to confine vibrational modes to silicon nanocrystals by encapsulating them within hydrogenated amorphous silicon. This is not because of the small impedance mismatch…
Methylammonium fragmentation in amines as source of localized trap levels and the healing role of Cl in Hybrid Lead-Iodide Perovskites
Pietro Delugas, Alessio Filippetti, Alessandro Mattoni
The resilience to deep traps and localized defect formation is one of the important aspects that qualify a material as suited photo-absorber in solar cell devices. Here we investig…
Electronic and optical properties of families of polycyclic aromatic hydrocarbons: a systematic (time-dependent) density functional theory study
G. Malloci, G. Cappellini, G. Mulas +1
Homologous classes of Polycyclic Aromatic Hydrocarbons (PAHs) in their crystalline state are among the most promising materials for organic opto-electronics. Following previous wor…
Effect of hydrogen on the microstructure evolution of nanocrystalline silicon
Giorgia Fugallo, Alessandro Mattoni, Luciano Colombo
We investigated the effect of dissolved hydrogen on the microstructure evolution of nanocrystalline silicon. Through molecular dynamics simulations we characterize the local and ov…
Atomistic investigation of the poly(3-hexylthiophene) adhesion on nanostructured titania
Claudio Melis, Alessandro Mattoni, Luciano Colombo
We study the adhesion of poly(3-hexylthiophene) on nanostructured titania surface in vacuo by means of model potential molecular dynamics. We generate large scale atomistic models…