相关论文: BP_5 Monolayer with Multiferroicity and Negative P…
We have studied the mechanical properties and phonon dispersions of fully hydrogenated borophene (borophane) under strains by first principles calculations. Uniaxial tensile strains along the a- and b-direction, respectively, and biaxial…
Negative Poisson's ratio as the anomalous characteristic generally exists in artificial architectures, such as re-entrant and honeycomb structures. The structures with negative Poisson's ratio have attracted intensive attention due to their…
Borophene, a monoatomic layer of boron atoms, stands out among two-dimensional (2D) materials, with its versatile properties of polymorphism, metallicity, plasmonics, superconductivity, tantalizing for physics exploration and…
Black phosphorus (BP) is a layered material with anisotropic properties. We study interfaces formed by a pentacene monolayer adsorbed on monolayer BP, a prototypical system for BP surface passivation. We place the pentacene monolayer along…
Employing two-dimensional (2D) materials as anodes for lithium-ion batteries (LIBs) is believed to be an effective approach to meet the growing demands of high-capacity next-generation LIBs. In this work, the first-principles density…
The identification of the crystalline axis of anisotropic black phosphorus (BP) is key for the study of its physical properties and for its optical and electronic applications. Herein, we show that by applying an in-plane uniaxial strain…
Using machine learning (ML) approach, we unearthed a new III-V semiconducting material having an optimal bandgap for high efficient photovoltaics with the chemical composition of Gallium-Boron-Phosphide(GaBP$_2$, space group: Pna2$_1$). ML…
Phase stability and properties of two-dimensional phosphorus carbide, P$_x$C$_{1-x}$, are investigated using the first-principles method in combination with cluster expansion and Monte Carlo simulation. Monolayer P$_x$C$_{1-x}$ is found to…
Two-dimensional (2D) magnetoelectric multiferroics are promising multifunctional materials for miniaturized logic and memory devices. Herein, we explore the effectiveness of strain-engineering for tuning the properties of a recently…
Recent synthesis of monolayer borophene (triangle boron monolayer) on the substrate opens the era of boron nanosheet (Science, 350, 1513, $\mathbf{2015}$), but the structural stability and novel physical properties are still open issues.…
A material exhibiting a negative Poisson's ratio is always one of the leading topics in materials science, which is due to the potential applications in those special areas such as defence and medicine. In this letter, we demonstrate a new…
A novel computational framework for designing metamaterials with negative Poisson's ratio over a large strain range is presented in this work by combining the density-based topology optimization together with a mixed stress/deformation…
Optimal multi-layer device design requires consideration of fabrication uncertainties associated with inter-layer alignment and conformal layering. We present layer-restricted topology optimization (TO), a novel technique which mitigates…
By using ab inito calculations within Density Functional Theory, we have explored the possible structures and various properties of porous AlN monolayer materials. Two kinds of porous AlN monolayer are identified, and the phonon dispersion…
We adopt a global optimization method to predict two-dimensional (2D) nanostructures through the particle-swarm optimization (PSO) algorithm. By performing PSO simulations, we predict new stable structures of 2D boron-carbon (B-C) compounds…
Strongly anisotropic media where the principal components of the dielectric tensor have opposite signs are called hyperbolic. Such materials length exhibit unique nanophotonic properties enabled by the highly directional propagation of…
Negative piezoelectrics contract in the direction of applied electric field, which are opposite to normal piezoelectrics and rare in dielectric materials. The raising of low dimensional ferroelectrics, with unconventional mechanisms of…
2D Ferroelectricity with switchable electric polarization has drawn widespread attention in condensed matter physics due to its crucial applications in non-volatile memory and ferroelectric spin devices. Despite recent progress in 2D…
Two-dimensional multiferroic materials are highly sought after due to their huge potential for applications in nanoelectronic and spintronic devices. Here, we predict, based on first-principle calculations, a single phase {\it triferroic}…
Semi-metallic graphene and semiconducting monolayer transition metal dichalcogenides (TMDCs) are the two-dimensional (2D) materials most intensively studied in recent years. Recently, black phosphorus emerged as a promising new 2D material…