相关论文: Pressure induced band structure evolution of halid…
Perovskite structure is one of the five symmetry families suitable for exhibiting topological insulator phase. However, none of the halides and oxides stabilizing in this structure exhibit the same. Through density functional calculations…
Accurate prediction of electronic band gaps in halide perovskites using density functional theory is crucial for optoelectronic applications. Standard hybrid functionals like HSE and PBE0 are becoming computationally accessible, yet can…
Metal-halide perovskites are promising materials for future optoelectronic applications. One intriguing property, important for many applications, is the tunability of the band gap via compositional engineering. While experimental reports…
Structural disorder is common in metal-halide perovskites and important for understanding the functional properties of these materials. First-principles methods can address structure variation on the atomistic scale, but they are often…
Metal halide perovskites exhibit a materials physics that is distinct from traditional inorganic and organic semiconductors. While materials such as CH3NH3PbI3 are non-magnetic, the presence of heavy elements (Pb and I) in a…
In this study, different electronic structure evolutions of perovskite single crystals are found via angle-resolved photoelectron spectroscopy (ARPES): (i) unchanged top valence band (VB) dispersions under different temperatures can be…
Herein we employed high-resolution spectroscopic techniques in combination with periodic ab initio density functional theory (DFT) calculations to establish the different polarization processes for a porous copper-based MOF, termed HKUST-1.…
First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…
Through model Hamiltonian studies and first-principle electronic structure calculations, we have examined the effect of inversion symmetry breaking (ISB) field and hydrostatic pressure on the band topology of halide perovskites by taking…
In this work, we present a ready-to-use symmetry invariant expansion form of the eight-band k.p Hamiltonian for inorganic and organic metal halide perovskites (CsPbX$_3$ and MAPbX$_3$ with $X = \{$Cl, Br, I$\}$). We use the k.p model to…
We performed ab initio simulations aimed at identifying the atomistic and electronic structure origin of the high valence and conduction band, and band gap tunability of halide perovskites. We found that the two key ingredients are the…
Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…
Determining the strength of electronic correlations of correlated electrons plays important roles in accurately describing the electronic structures and physical properties of transition-metal (TM) perovskite oxides. Here, we study the…
The exceptional optoelectronic properties of metal halide perovskites (MHPs) are presumed to arise, at least in part, from the peculiar interplay between the inorganic metal-halide sublattice and the atomic or molecular cations enclosed in…
Optical measurements under externally applied stresses allow us to study the materials' electronic structure by comparing the pressure evolution of optical peaks obtained from experiments and theoretical calculations. We examine the…
Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…
Recent advances of highly efficient solar cells based on organic-inorganic halide perovskites have triggered intense research efforts to establish the fundamental properties of these materials. In this work, we utilized diamond anvil cell…
Band structure of inorganic lead halide perovskites is substantially different from the band structure of group IV, III-V and II-VI semiconductors. However, the standard empirical tight-binding model with sp3d5s* basis gives nearly perfect…
Density functional theory within the local or semilocal density approximations (DFT-LDA/GGA) has become a workhorse in electronic structure theory of solids, being extremely fast and reliable for energetics and structural properties, yet…
Bulk hybride halide perovskites are governed by significant Rashba and Dresselhaus splitting. This indicates that such effects will not only affect their optoelectronic properties but also those of their two dimensional layered relatives.…