相关论文: Oxygen defects in phosphorene

Phosphorene has been attracted intense interest due to its unexpected high carrier mobility and distinguished anisotropic optoelectronic and electronic properties. In this work, we unraveled strain engineered phosphorene as a photocatalyst…

Iron molybdate (Fe$_2$(MoO$_4$)$_3$) is a widely used commercial catalyst for oxidative dehydrogenation. Recently, the possibility that bulk oxygen atoms participate in catalytic reactions has been proposed based on the experimentally…

In the context of two-dimensional metal-free photocatalyst, we investigate the electronic, optical and excitonic properties of phosphorene derivatives within first-principles approach. While two-dimensional phosphorene does not catalyze the…

Phosphorene, a puckered two-dimensional allotrope of phosphorus, has sparked considerable interest in recent years due to its potential especially for optoelectronic applications with its layer-number-dependant direct band gap and strongly…

The prospects of phosphorene as an anode material for high performance Li-ion battery was systematically investigated from the first principle calculations and experimental measurements. The diffusion energy barriers of a Li atom moving…

Phosphorene has been rediscovered recently, establishing itself as one of the most promising two dimensional group-V elemental monolayers with direct band gap, high carrier mobility, and anisotropic electronic properties. In this letter,…

Understanding defect effect on carrier dynamics is essential for both fundamental physics and potential applications of transition metal dichalcogenides. Here, the phenomenon of oxygen impurities trapping photo-excited carriers has been…

Black phosphorene is not stable at ambient conditions, so atomic defects and oxidation effects are unavoidable in black phosphorus samples in the experiment. The effects of these defects on the performance of the black phosphorus…

Knowing the transport properties of iron under realistic conditions present in the Earth's core is essential for the geophysical modeling of Earth's magnetic field generation. Besides by extreme pressures and temperatures, transport may be…

The capacity and stability of constituent electrodes determine the performance of Li-ion batteries. In this study, density functional theory is employed to explore the potential application of recently synthesized two dimensional…

Graphene is one of the most promising 2D materials for various applications due to its unique electronic properties and high thermal stability. In previous studies, it was shown that when graphene is deposited onto some transition metal…

In this paper we develop a semi-analytical perturbation-theory approach to the calculation of the energy levels (binding energies) and wave functions of excitons in phosphorene. Our method gives both the exciton wave function in real and…

Based on ab initio evolutionary crystal structure search computation, we report a new phase of phosphorus called green phosphorus ({\lambda}-P), which exhibits the direct band gaps ranging from 0.7 to 2.4 eV and the strong anisotropy in…

Black phosphorous is a layered material having a high capacity of 2596 mAh/g as a battery electrode, however it suffers from cracking due to high volume expansion during lithiation. These cracks causes loss of electrical contact in the…

We propose an abiotic geological mechanism that accounts for the abundance of phosphine detected by Greaves et al., 2020. We hypothesize that trace amounts of phosphides formed in the mantle would be brought to the surface by volcanism, and…

Inducing magnetic moment in otherwise nonmagnetic two-dimensional semiconducting materials is the key first step to design spintronic materials. Here, we study the absorption of transition-metals on pristine and defected single-layer…

Oxygen vacancy (VO) is a common native point defects that plays crucial roles in determining the physical and chemical properties of metal oxides such as ZnO. However, fundamental understanding of VO is still very sparse. Specifically,…

Water is believed to be harmful for the stability of phosphorene.On the contrary, the presence of small amount of water allows the synthesis of high-quality material in liquid exfoliation of black phosphorus using dimethylsulfoxide as…

Adsorption is one important way applied to water decontamination, where carbon is commonly used as highly effective absorbent. Carbon of different morphologies and structures normally demonstrate distinct capabilities to adsorption-typed…

The lattice relaxation in oxygen-deficient Ta2O5 is investigated using first-principles calculations. The presence of a charge-neutral oxygen vacancy can result in a long-ranged lattice relaxation which extends beyond 18 {\AA} from the…