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Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…
We report the synthesis of nanocrystal heterostructures composed of CsPbCl3 and PbS domains sharing an epitaxial interface. We were able to promote the growth of a PbS domain (in competition with the more commonly observed Pb4S3Cl2 one) on…
We report a comparative study of temperature-dependent photoluminescence and structural dynamics of two perovskite semiconductors, the chalcogenide BaZrS$_3$ (BZS) and the halide CsPbBr$_3$ (CPB). These materials have similar crystal…
We investigate the thermoelectric properties of two newly synthesized columnar double halide perovskites Cs$_2$AgPdCl$_5$ and Cs$_2$AgPtCl$_5$. These materials accommodate a distorted local polyhedral architecture with tetrahedral symmetry…
Metal halides perovskites (MHPs) are attracting considerable interest for optoelectronic applications, with Cs$_2$AgBiBr$_6$ one of the main contenders among lead-free systems. Cs$_2$AgBiBr$_6$ crystallizes in a nominally double-perovskite…
We report temperature and thermal-cycling dependence of surface and bulk structures of double-layered perovskite Sr3Ru2O7 single crystals. The surface and bulk structures were investigated using low-energy electron diffraction (LEED) and…
Despite their puzzling vibrational characteristics that include strong signatures of anharmonicity and thermal disorder already around room temperature, halide perovskites exhibit favorable optoelectronic properties for applications in…
Metal halide perovskites have emerged as an exciting class of materials for applications in solar energy harvesting, optical devices, catalysis, and other photophysical applications. Many of the exciting properties of halide perovskites are…
We address the role of Sn-substitution and Pb-vacancy (Pb-$\Box$) in regulating stability and carrier concentration of CH$_3$NH$_3$Pb$_{1-X-Y}$Sn$_X$$\Box_Y$I$_3$ perovskite using density functional theory, where the performance of the…
Halide perovskites are recently emerged as one of the frontline optoelectronic materials for device applications and have been extensively studied in past few years. Among these while, lead-based materials were most widely explored,…
In contrast to lead-based perovskites, double perovskites have attracted considerable interest due to their ability to modulate photovoltaic properties and high stability through elemental control. However, most double perovskites are…
Controlling grain orientations within polycrystalline all-inorganic halide perovskite solar cells can help increase conversion efficiencies toward their thermodynamic limits, however the forces governing texture formation are ambiguous.…
Single-layer PtN$_2$ exhibits an intriguing structure consisting of a tessellation pattern called the Cairo tessellation of type 2 pentagons, which belong to one of the existing 15 types of convex pentagons discovered so far that can…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
Metal halide perovskites (MHPs) are low-temperature processable hybrid semiconductor materials with exceptional performances that are revolutionizing the field of optoelectronic devices. Despite their great potential, commercial deployment…
Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications. In this study, we provide first-principles insights into their electronic…
Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio…
Ferroelectric all-inorganic halide perovskites nanocrystals with both spontaneous polarizations and visible light absorption are promising candidates for designing functional ferroelectric photovoltaic devices. Three dimensional halide…
The lead halide perovskites demonstrate huge potential for optoelectronic applications, high energy radiation detectors, light emitting devices and solar energy harvesting. Those materials exhibit strong spin-orbit coupling enabling…
Single crystals of Sc5Rh6Sn18 were grown from Sn-flux. The crystal structure (SG: I41/acd, a = 13.5529(2) {\AA}, c = 27.0976(7) {\AA}) was studied by high-resolution X-ray diffraction on powder and single crystal material as well as by TEM.…