It is known that the Kohn–Sham eigenvalues do not characterize experimental excitation
energies directly, and the band gap of a semiconductor is typically underestimated by local …

The giant spin–orbit coupling (SOC) of a heavy lead element significantly extends charge
carrier lifetimes of lead halide perovskites (LHPs). The physical mechanism remains unclear …

Establishing a fundamental understanding of the nature of materials via computational
simulation approaches requires knowledge from different areas, including physics, materials …

Inorganic halide perovskites (HP's) of the CsPbX3 (X= I, Br, Cl) type have reached
prominence in photovoltaic solar cell efficiencies, leading to the expectation that they are a …

Hybrid organic-inorganic perovskites (HOIPs), as solar cell absorption layer materials, are a
research focus in the field of photovoltaics. Doping is one of the important methods to modify …

In this first-principles investigation, we explore the polymorphic features of pseudo-cubic
alloys, focusing on the impact of mixing organic and inorganic cations on their structural and …

Metal halide perovskites (MHPs) with excellent optoelectronic properties, a soft lattice and
low-temperature solution processing have become promising candidates for flexible and self …

Two-dimensional hybrid lead iodide perovskites based on methylammonium (MA) cation
and butylammonium (BA) organic spacer—such as BA 2 MA n-1 Pb n I 3 n+ 1—are one of …

Recent finds have revealed in metal halide perovskites the presence of lower local
symmetry contributions especially in the cubic phase in detriment to its high symmetry …

Because of instability issues presented by metal halide perovskites based on
methylammonium (MA), its replacement to Cs has emerged as an alternative to improve the …