相关论文: Stereochemically Active Lone-pair Leads to Strong …
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,…
Using first-principles density functional theory calculations, we systematically investigate the structural, electronic and vibrational properties of bulk and potential single-layer structures of perovskite-like CsPb2Br5 crystal. It is…
The nature of the stereochemically active lone pair has long been in debate. Here, by application of our recently developed orbital selective external potential (OSEP) method, we have studied the microscopic mechanism of stereochemically…
We use solid-state methods to synthesize single crystals of perovskite-phase cesium lead iodide (${\gamma}$-CsPbI3) that are kinetically stable at room temperature. Single crystal X-ray diffraction characterization shows that the compound…
The lone-pair s states of germanium, tin, and lead underlie many of the unconventional properties of the inorganic metal halide perovskites. Dynamic stereochemical expression of the lone pairs is well established for perovskites based on…
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…
Halide perovskites are promising optoelectronic materials, but their time-dependent permanent deformation under illumination (i.e., photo-creep) is poorly understood, limiting their mechanical stability. Here we report wavelength-dependent…
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these materials is their anisotropic crystal structures, which are…
Polarimetric infrared detection bolsters IR thermography by leveraging the polarization of light. Optical anisotropy, i.e., birefringence and dichroism, can be leveraged to achieve polarimetric detection. Recently, giant optical anisotropy…
CsPb2Br5 is a stable, water-resistant, material derived from CsPbBr3 perovskite and featuring two-dimensional Pb-Br framework separated by Cs layers. Both compounds can coexist at nano- length scale, which often produces conflicting optical…
Lead-free double perovskite halides are emerging optoelectronic materials that are alternatives to lead-based perovskite halides. Recently, single-crystalline double perovskite halides were synthesized, and their intriguing functional…
A$_2$BB$^\prime$X$_6$ halide double perovskites based on bismuth and silver have recently been proposed as potential environmentally-friendly alternatives to lead-based hybrid halide perovskites. In particular, Cs$_2$BiAgX$_6$ (X = Cl, Br)…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
In order to explain the reason that all the sythesised \ce{AX2MQ6} chalcogenides compounds are phase-matching while isomorphic chalcogenides compounds \ce{AX4M5Q12} are not phase-matched materials. The linear optical property birefringence…
During the last years, giant optical anisotropy demonstrated its paramount importance for light manipulation which resulted in numerous applications ranging from subdiffraction light guiding to switchable nanolasers. In spite of recent…
Despite the tremendous interest in halide perovskites in solar cells, the reason that the all-inorganic perovskite CsPbI$_3$ is unstable at room temperature remains mysterious. Here single-crystal X-ray diffraction and powder pair…
Silver-based chalcohalide anti-perovskites (CAP), Ag$_{3}$BC (B = S, Se; C = Cl, Br, I), represent an emerging family of energy materials with intriguing optoelectronic, vibrational and ionic transport properties. However, the structural…
Mixed-halide perovskites offer a route to enhance phase stability and modify optoelectronic properties. Here, we use large-scale molecular dynamics simulations with a reactive force field to investigate defects in…
The class of antiperovskite compounds $A_3B$O ($A$ = Ca, Sr, Ba; $B$ = Sn, Pb) has attracted interest as a candidate 3D Dirac system with topological surface states protected by crystal symmetry. A key factor underlying the rich electronic…
Bulk single crystals of SrPt3P have been grown for the first time by a self-flux method at 2 GPa and 1500 {\deg}C using the cubic-anvil, high-pressure and high-temperature technique. The grown black crystals were found to have either a…