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

Superhydrophobic materials are often inspired by nature, whereas metamaterials are engineered to have properties not usually found in naturally occurring materials. In both cases, the key that unlocks their unique properties is structure.…

Theoretical and experimental studies present that metal halogens in MX$_3$ forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX$_3$ materials have layered structures in their bulk…

Two-dimensional (2D) high-temperature ferromagnetic materials are important for spintronic application. Fortunately, a highly-air-stable PdSe$_2$ monolayer semiconductor has been made through exfoliation from the layered bulk material. It…

Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C$_2$N) [Mahmood \textit{et al., Nat. Comm.}, 2015, \textbf{6}, 6486], electronic, magnetic, and mechanical properties of…

The pursuit for "ferroelectric metal" which combines seemingly incompatible spontaneous electric polarization and metallicity, has been assiduously ongoing but remains elusive. Unlike traditional ferroelectrics with a wide band gap,…

The integration of ferroelectrics that exhibit high dielectric, piezoelectric, and thermal susceptibilities with the mainstream semiconductor industry will enable novel device types for widespread applications, and yet there are few…

Hyperbolic materials are receiving significant attention due to their ability to support electromagnetic fields with arbitrarily high momenta and, hence, to achieve very strong light confinement. Here, based on first-principles calculations…

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…

From monolayers composed of different atoms, we can build structures with spontaneous vertical polarization by conveniently stacking multiple layers. We have studied, using first-principles methods and based on modern polarization theory, a…

Perylene bisimides (PBIs) are organic dyes with photoluminescence quantum yields (PLQY) close to unity in solution and great thermal and photo-chemical stability. These features alongside the tunability of their solid-state packing…

Bulk black phosphorus (BP) consists of puckered layers of phosphorus atoms. Few-layer BP, obtained from bulk BP by exfoliation, is an emerging candidate as a channel material in post-silicon electronics. A deep understanding of its physical…

Dilational materials are stable three-dimensional isotropic auxetics with an ultimate Poisson's ratio of -1. We design, evaluate, fabricate, and characterize crystalline metamaterials approaching this ideal. To reveal all modes, we…

Very recently, the two-dimensional (2D) form of MoSi2N4 has been successfully fabricated [Hong et al., Sci. 369, 670 (2020)]. Motivated by theses recent experimental results, herein we investigate the structural, mechanical, thermal,…

We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body $GW$ formalism, taking as examples the paradigmatic carbon-dimer and $C_BV_N$ defects. We show that a single layer can be…

Recently, a new type of two-dimensional layered material, i.e. C3N, has been fabricated by polymerization of 2,3-diaminophenazine and used to fabricate a field-effect transistor device with an on/off current ratio reaching 5.5E10 (Adv.…

Intercalation is an established technique for tailoring the electronic structure of epitaxial graphene. Moreover, it enables the synthesis of otherwise unstable two-dimensional (2D) layers of elements with unique physical properties…

Compared to the well studied two-dimensional (2D) ferroelectricity, much rare is the appearance of 2D antiferroelectricity, where local dipoles from the nonequivalent sublattices within 2D monolayers are oppositely orientated. Using NbOCl2…

The discovery of new and stable two-dimensional (2D) materials with exotic properties is essential for technological advancement. Inspired by the recently reported penta-PdPSe, we proposed penta-NiPS as a new member of the penta-2D…

Topological polar textures in ferroelectrics have attracted significant interest for their potential for energy-efficient and high-density data storage and processing. Among these, polar merons and antimerons are predicted in strained and…

Here, we have identified the monolayer phase of Bi2O2Se as a promising two-dimensional semiconductor with ultra-high carrier mobility and giant electric polarization. Due to the strong reconstruction originated from the interlayer…