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Register a new userFirst-principles prediction into robust high-performance photovoltaic double perovskites A$_{2}$SiI$_{6}$ (A = K, Rb, Cs)
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Despite the exceeding 23% photovoltaic efficiency achieved in organic-inorganic hybrid perovskite solar cells obtaining, the stable materials with desirable band gap are rare and are highly desired. With the aid of first-principles calculations, we predict a new promising family of nontoxic inorganic double perovskites (DPs), namely, silicon (Si)-based halides A$_{2}$SiI$_{6}$ (A = K, Rb, Cs; X = Cl, Br, I). This family containing the earth-abundant Si could be applied for perovskite solar cells (PSCs). Particularly A$_{2}$SiI$_{6}$ exhibits superb physical traits, including suitable band gaps of 0.84-1.15 eV, dispersive lower conduction bands, small carrier effective masses, wide photon absorption in the visible range. Importantly, the good stability at high temperature renders them as promising optical absorbers for solar cells.
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Unconventional superconductivity from heavy fermion (HF) is always observed in f-electron systems, in which Kondo physics between localized f-electrons and itinerant electrons plays an essential role. Whether HF superconductivity could be achieved in other systems without f electrons, especially for d-electron systems, is still elusive. Here, we experimentally study the origin of d-electron HF behavior in iron-based superconductors (FeSCs) AFe2As2 (A = K, Rb, Cs). Nuclear magnetic resonance on 75As reveals a universal coherent-incoherent crossover with a characteristic temperature T*. Below T*, a so-called Knight shift anomaly is first observed in FeSCs, which exhibits a scaling behavior similar to f-electron HF materials. Furthermore, the scaling rule also regulates the manifestation of magnetic fluctuation. These results undoubtedly support an emergent Kondo scenario for the d-electron HF behavior, which suggests the AFe2As2 (A = K, Rb, Cs) as the first material realization of d-electron HF superconductors.
Vacancy ordered halide perovskites have been extensively investigated as promising lead-free alternatives to halide perovskites for various opto-electronic applications. Among these Cs$_{2}$TiBr$_{6}$ has been reported as a stable absorber with interesting electronic and optical properties, such as a band-gap in the visible, and long carrier diffusion lengths. Yet, a thorough theoretical analysis of the exhibited properties is still missing in order to further assess its application potential from a materials design point of view. In this letter, we perform a detailed analysis for the established Ti-based compounds and investigate the less-known materials based on Zr. We discuss in details their electronic properties and band symmetries, highlight the similarity between the materials in terms of properties, and reveal limits for tuning electronic and optical properties within this family of vacancy ordered double perovskites that share the same electron configuration. We also show the challenges to compute accurate and meaningful quasi-particle corrections at GW level. Furthermore, we address their chemical stability against different decomposition reaction pathways, identifying stable regions for the formation of all materials, while probing their mechanical stability employing phonon calculations. We predict that Cs$_{2}$ZrI$_{6}$, a material practically unexplored to-date, shall exhibit a quasi-direct electronic band-gap well within the visible range, the smallest charge carrier effective masses within the Cs$_{2}$BX$_{6}$ (B=Ti,Zr; X=Br, I) compounds, and a good chemical stability.
The intrinsic performance of type-II InP/GaAsSb double heterojunction bipolar transistors (DHBTs) towards and beyond THz is predicted and analyzed based on a multi-scale technology computer aided design (TCAD) modeling platform calibrated against experimental measurements. Two-dimensional hydrodynamic simulations are combined with 1-D full-band, atomistic quantum transport calculations to shed light on future DHBT generations whose dimensions are decreased step-by-step, starting from the current device configuration. Simulations predict that a peak transit frequency $f_{T,peak}$ of around 1.6 THz could be reached in aggressively scaled type-II DHBTs with a total thickness of 256 nm and an emitter width $W_E$ of 37.5 nm. The corresponding breakdown voltage $BV_{CEO}$ is estimated to be 2.2 V. The investigations are put in perspective with two DHBT performance limiting factors, self-heating and breakdown characteristics.
The polar metal is a material that hosts both polar distortion and metallicity. Such a material is expected to show exotic magneto-electric phenomena if superconducts. Here, we theoretically explore ferroelectric and superconducting properties in a series of perovskite-type oxyhydrides ATiO$_2$H (A=K, Rb, Cs) under hole-doping conditions using the first-principles calculations based on the density functional theory. Our simulation shows that these compounds host spontaneous polarization and superconductivity at optimal doping concentration. The unusual coexistence of superconductivity and large polarization (~100 ${mu}$C/cm$^2$) originates from weak coupling of the polar distortion and superconducting states, the reason of which is separation of the displaced atoms and spacially confined metallic carriers. Besides, the superconductivity is enhanced by the unique electronic properties near the valence band maximum: quartic band dispersion with a sizable contribution of hydrogen 1s states. Our study thus feature the oxyhydrides as possible model polar superconducting systems, which may be utilizable for future magneto-electric devices.
The wide band gap methylammonium lead bromide perovskite is promising for applications in tandem solar cells and light-emitting diodes. Despite its utility, there is only a limited understanding of its reproducibility and stability. Herein, the dependence of the properties, performance, and shelf storage of thin films and devices on minute changes to the precursor solution stoichiometry is examined in detail. Although photovoltaic cells based on these solution changes exhibit similar initial performance, the shelf-storage depends strongly on the precursor solution stoichiometry. While all devices exhibit some degree of healing, the bromide-deficient films show a remarkable improvement, more than doubling in their photoconversion efficiency. Photoluminescence spectroscopy experiments performed under different atmospheres suggest that this increase is due in part to a trap healing mechanism that occurs upon exposure to the environment. Our results highlight the importance of understanding and manipulating defects in lead halide perovskites to produce long-lasting, stable devices.
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