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Highly-efficient water splitting based on solar energy is one of the most attractive research focuses in the energy field. Searching for more candidate photocatalysts that can work under visible-light irradiation are highly demanded. Herein, using first principle calculations based on density functional theory, we predict that the two dimensional silicon chalcogenides, i.e. SiX (X=S, Se, Te) monolayers, as semiconductors with 2.43 eV~3.00 eV band gaps, exhibit favorable band edge positions for photocatalytic water splitting. The optical adsorption spectra demonstrate that the SiX monolayers have pronounced optical absorption in the visible light region. Moreover, the band gaps and band edge positions of silicon chalcogenides monolayers can be tuned by applying biaxial strain or increasing the number of layers, in order to better fit the redox potentials of water. The combined novel electronic, high carrier mobility, and optical properties render the two dimensional SiX a promising photocatalyst for water splitting., 5 figures, 2 tables

Two-dimensional materials with high carrier mobility and tunable magnetism are in high demand for nanoelectronic and spintronic applications. Herein, we predict a novel two-dimensional monolayer KTlO that possesses an indirect band gap of 2.25 eV (based on HSE06 calculations) and high carrier mobility (450 cm2 V-1 s-1 for electrons and 160 cm2 V-1 s-1 for holes) by means of ab initio calculations. The electron mobility can be increased up to 26 280 cm2 V-1 s-1 and 54 150 cm2 V-1 s-1 for bilayer and trilayer KTlO, respectively. The KTlO monolayer has a calculated cleavage energy of 0.56 J m-2, which suggests exfoliation of the bulk material as a viable means for the preparation of mono- and few-layer materials. Remarkably, the KTlO monolayer demonstrates tunable magnetism and half-metallicity with hole doping, which are attributed to the novel Mexican-hat-like bands and van Hove singularities in its electronic structure. Furthermore, monolayer KTlO exhibits moderate optical absorption over the visible light and ultraviolet regions. The band gap value and band characteristics of monolayer KTlO can be substantially manipulated by biaxial and uniaxial strains to meet the requirement of various applications. All these novel properties make monolayer KTlO a promising functional material for future nanoelectronic and spintronic applications.

The next-generation nonvolatile memory storage may well be based on resistive random access memories (RRAMs). $$\hbox {TiO}_{2}$$ and $$\hbox {HfO}_{2}$$ have been widely used as the resistive switching layer for RRAM devices. However, the electronic properties of the filament-to-dielectric interfaces are still not well understood yet, compared to those of the electrodes and the dielectric. In this work, we study the electronic structures of three typical filament and dielectric structures, $$\hbox {Ti}_{4}\hbox {O}_{7}/\hbox {TiO}_{2}$$ , $$\hbox {Hf}_{2}\hbox {O}_{3}/\hbox {HfO}_{2}$$ and $$\hbox {Hf}/\hbox {HfO}_{2}$$ , using ab initio calculations. We implement the GGA-1/2 method, which rectifies the band gaps of GGA through self-energy correction. Our calculation predicts an ohmic contact for the $$\hbox {Ti}_{4}\hbox {O}_{7}/\hbox {TiO}_{2}$$ interface, where the defective $$\hbox {Ti}_{4}\hbox {O}_{7}$$ phase was experimentally identified as the filament composition in $$\hbox {TiO}_{2}$$ . However, there is a finite Schottky barrier existing in either $$\hbox {Hf}_{2}\hbox {O}_{3}/\hbox {HfO}_{2}$$ interface (1.96 eV) or $$\hbox {Hf}/\hbox {HfO}_{2}$$ interface (0.61 eV), the two probable filament–dielectric configurations in hafnia-based RRAM. Our results suggest that the distinct filament-to-dielectric band alignments in $$\hbox {TiO}_{x}$$ and $$\hbox {HfO}_{x}$$ systems account for the much larger resistance window for the latter.

X-ray detectors are broadly utilized in medical imaging and product inspection. Halide perovskites recently demonstrate excellent performance for direct X-ray detection. However, ionic migration causes large noise and baseline drift, limiting the detection and imaging performance. Here we largely eliminate the ionic migration in cesium silver bismuth bromide (Cs2AgBiBr6) polycrystalline wafers by introducing bismuth oxybromide (BiOBr) as heteroepitaxial passivation layers. Good lattice match between BiOBr and Cs2AgBiBr6 enables complete defect passivation and suppressed ionic migration. The detector hence achieves outstanding balanced performance with a signal drifting one order of magnitude lower than all previous studies, low noise (1/f noise free), a high sensitivity of 250 µC Gy air−1 cm–2, and a spatial resolution of 4.9 lp mm−1. The wafer area could be easily scaled up by the isostatic-pressing method, together with the heteroepitaxial passivation, strengthens the competitiveness of Cs2AgBiBr6-based X-ray detectors as next-generation X-ray imaging flat panels., Ionic migration degrades not only the characteristics of halide perovskite solar cells, but also those of perovskite X-ray detectors. Here Yang et al. employ heteroepitaxial BiOBr to passivate Cs2AgBiBr6 double perovskite, which suppresses ionic migration and obtain high performance X-ray detectors.

XRD, XPS, SQUID and magnetism calculation based on spin-polarized DFT of GeTe crystalline films with different Co-doping have been studied to identify the vacancies in GeTe. The results show that Co occupies Ge vacancy and forms Co-Te bond, and confirm 8% vacancy ratio in GeTe.