相关论文: BP_5 Monolayer with Multiferroicity and Negative P…

We have studied the electrochemical performance of the delta-5 boron monolayer as an anode material for alkali metal (AM) and alkali earth metal (AEM) ion batteries using density functional theory simulations. The electronic properties,…

Few-layer black phosphorus (BP), also known as phosphorene, is poised to be the most attractive graphene analogue owing to its high mobility approaching that of graphene, and its thickness- tunable band gap that can be as large as that of…

Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolayer $\mathrm{TlP_5}$, which is dynamically and…

The Poisson's ratio is a fundamental mechanical property that relates the resulting lateral strain to applied axial strain. While this value can theoretically be negative, it is positive for nearly all materials, though negative values have…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

Black phosphorus (BP) is an emerging two-dimensional semiconducting material with great potential for nanoelectronic and nanophotonic applications, especially owing to its unique anisotropic electrical and optical properties. Many…

Although recent developments in 3D printing technology have made it possible to fabricate metamaterials with characteristic mechanical properties, it is not easy to fabricate complex shapes containing cavities. In this study, a composite…

Black phosphorus (BP) as a promising two-dimensional material with extraordinary optical properties constitutes an excellent building block in multilayer hyperbolic metamaterials. In this work, we design a multilayer structure composed of…

In recent years, new flexible functional materials have attracted increasing interest, but there is a lack of the designing mechanisms of flexibility design with superstructures. In traditional engineering mechanics, the maximum bending…

Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization…

The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…

Based on the group structure search method of first principles, MnB, MnB2, and MnB6 monolayer two-dimensional systems were designed and their structure, stability, electronic properties, as well as performance as anodes for sodium-ion…

Based on extensive evolutionary algorithm driven structural search, we propose a new diphosphorus trisulfide (P2S3) 2D crystal, which is dynamically, thermally and chemically stable as confirmed by the computed phonon spectrum and ab initio…

We present a monolayer black phosphorus (BP)-based metamaterial structure for tunable anisotropic absorption in the mid-infrared. Based on the critical coupling mechanism of guided resonance, the structure realizes the high absorption…

Monolayer transition metal dichalcogenides have emerged as promising materials for optoelectronic and nanophotonic devices. However, the low photoluminescence (PL) quantum yield (QY) hinders their various potential applications. Here we…

Using first principles calculations we showed that the electronic and optical properties of single layer black phosphorus (BP) depend strongly on the applied strain. Due to the strong anisotropic atomic structure of BP, its electronic…

Binary metallic phosphide, Nb2P5, belongs to technologically important class of materials. Quite surprisingly, a large number of physical properties of Nb2P5, including elastic properties and their anisotropy, acoustic, electronic (DOS,…

Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of…

Two-dimensional layered materials have attracted tremendous attentions due to their extraordinary physical and chemical properties. Using first-principles calculations and Boltzmann transport theory, we give an accurate prediction of the…

Ferroelectricity is usually found in compound materials composed by different elements. Here, based on first-principles calculations, we reveal the first example of spontaneous electrical polarization and ferroelectricity in stable…