Related papers: Band gap evolution in Ruddlesden-Popper phases
Localized electronic states formed inside the band gap of a semiconductor due to crystal defects can be detrimental to the material's optoelectronic properties. Semiconductors with lower tendency to form defect induced deep gap states are…
Corner-shared ABX$_3$ perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-halides and oxides-has not been fully developed. Indeed,…
In this work we probe the sub-gap energy states within polycrystalline and single crystal lead halide perovskites to better understand their intrinsic photophysics behaviors. Through combined temperature and intensity-dependent optical…
A comprehensive study of the structural, electronic, and optical properties of lead-free perovskites has been carried out by means of first principles method based on DFT. The calculations are performed for the compound of the type A2BX6…
Since the discovery of n-type copper oxide superconductors, the evolution of electron- and hole-bands and its relation to the superconductivity have been seen as a key factor in unveiling the mechanism of high-Tc superconductors. So far,…
Janus monolayer transition metal dichalcogenides (TMDs), created by post-growth substitution of the top chalcogen layer, represent a new direction for engineering 2D crystal properties. However, their rapid ambient degradation and the…
A minimal model is proposed for the perovskite manganese oxides showing the strongly incoherent charge dynamics with a suppressed Drude weight in the ferromagnetic and metallic phase near the insulator. We investigate a generalized…
Environmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first principles the…
We investigate the optical response of the silicene and similar materials, such as germanene, in the presence of an electrically tunable band gap for variable doping. The interplay of spin orbit coupling, due to the buckled structure of…
The recent discovery of superconductivity in pressurized Ruddlesden-Popper (RP) nickelates has provided new perspectives on the mechanism of high-temperature superconductivity. Up to now, most experiments concentrated on the…
Despite considerable interest in layered transition metal dichalcogenides (TMDs), such as MX2 with M = (Mo, W) and X = (S, Se, Te), the physical origin of their topological nature is still poorly understood. In the conventional view of…
Understanding the phase behavior of mixed-cation halide perovskites is critical for optimizing their structural stability and optoelectronic performance. Here, we map the phase diagram of MA$_{1-x}$FA$_x$PbI$_3$ using a machine-learned…
We investigate the pressure-driven structural and electronic evolution of PdSe\(_2\) using powder X-ray diffraction, Raman spectroscopy, and first-principles calculations. Beyond 2.3 GPa, suppression of the Jahn-Teller distortion induces…
The band gap, a key concept in solid-state physics, is traditionally explained by the Bragg diffraction of electron waves in the periodic potential of a crystal. Although widely accepted, this framework raises fundamental issues in…
The bandgap tunability of mixed-halide perovskites makes them promising candidates for light emitting diodes and tandem solar cells. However, illuminating mixed-halide perovskites results in the formation of segregated phases enriched in a…
The synthesis of high-quality Ruddlesden-Popper (RP) nickelates remains challenging due to variations in oxygen content and the prevalence of intergrown RP phases. Precisely controlling the stoichiometry and characterizing the resulting…
Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS$_3$ is the most studied member of this family due to its superior thermal and chemical stability, desirable optoelectronic…
Topological photonics has received extensive attention from researchers because it provides brand new physical principles to manipulate light. Band topology of optical materials is characterized using the Berry phase defined by Bloch…
2D Ruddlesden Popper perovskites have been extensively studied for their exceptional optical and electronic characteristics while only a few studies have shed light on their mechanical properties. The existing literature mainly discusses…
2D metal halide perovskites have enabled significant stability improvements in perovskite devices, particularly in resistance to moisture. However, some 2D perovskites are even more susceptible to photooxidation compared to 3D perovskites.…