Related papers: Ab initio study of optical and bulk properties of …
All-inorganic halide perovskites have attracted a great interest as a promising light harvester of perovskite solar cells due to their enhanced chemical stability. In this work we investigate the material properties of solid solutions…
The high-symmetry pseudocubic init cell is often used for modelling the electronic structure of halide perovskites. However, direct comparison of the band structure with more realistic low-symmetry phases is impeded by the zone folding. We…
Halide perovskites is a new class of semiconductors with exceptional optoelectronic properties. Among many advantages offered by halide perovskites, the bandgap energy can be tuned in a much broader range than what was possible in…
Halide perovskites consist a class of materials under intense investigation due to their potential technological applications like solar cells, optoelectronic devices and catalysis. Recently we have studied using electronic band structure…
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…
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2ABX3 into A2BX6 have led to the need to consider alloys of…
Halide perovskites constitute a chemically-diverse class of crystals with great promise as photovoltaic absorber materials, featuring band gaps between about 1 and 3.5 eV depending on composition. Their diversity calls for a general…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
Lattice defects affect the long-term stability of halide perovskite solar cells. Whereas simple point defects, i.e., atomic interstitials and vacancies, have been studied in great detail, here we focus on compound defects that are more…
Recently, replacing or mixing organic molecules in the hybrid halide perovskites with the inorganic Cs or Rb cations has been reported to increase the material stability with the comparable solar cell performance. In this work, we…
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…
Inorganic lead halide perovskites are promising candidates for optoelectronic applications, due to their bandgap tunability, high photoluminescence quantum yield, and narrow emission line widths. In particular, they offer the possibility to…
Very recently, first-principle technique of full-potential linearized augmented plane-wave method, by using for exchange-correlation potential the generalized gradient approximation (GGA), was employed for the study of the lead chalcogenide…
For a wide class of technologically relevant compound III-V and II-VI semiconductor materials AC and BC mixed crystals (alloys) of the type A(x)B(1-x)C can be realized. As the electronic properties like the bulk band gap vary continuously…
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…
Halide perovskites are currently under intense investigation due to their potential applications in optoelectronics and solar cells. Among them several crystallize in low symmetry lattice structures like trigonal, hexagonal, orthorhombic…
The halide perovskites have truly emerged as efficient optoelectronic materials and show the promise of exhibiting nontrivial topological phases. Since the bandgap is the deterministic factor for these quantum phases, here we present a…
We theoretically investigate lead iodide perovskites of general formula APbI$_3$ for a series of metallic cations (namely Cs$^+$, Rb$^+$, K$^+$, Na$^+$ and Li$^+$) by means of the density functional theory, GW method and Bethe-Salpeter…
The unique aspect of the hybrid perovskites is their tunability, allowing to engineer the bandgap via substitution. From application viewpoint, this allows creation of the tandem cells between perovskites and silicon, or two or more…
We use density functional theory methods to study the electronic structures of a series of $s-p$ cubic perovskites $ABX_{3}$: the experimentally available SrBiO$_{3}$, BaBiO$_{3}$, BaSbO$_3$, CsTlF$_{3}$, and CsTlCl$_{3}$, as well as the…