相关论文: Design Principles and Physical Properties of Two-D…

Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…

When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…

Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…

Artificial honeycomb lattices offer a tunable platform to study massless Dirac quasiparticles and their topological and correlated phases. Here we review recent progress in the design and fabrication of such synthetic structures focusing on…

Twisted multilayers of two-dimensional (2D) materials are an increasingly important platform for investigating quantum phases of matter, and in particular, strongly correlated electrons. The moir\'e pattern introduced by the relative twist…

Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…

An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie…

Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…

Carbon's versatility allows it to form diverse structures with unique properties, driven by its moderate electronegativity, small ionic radius, and ability to adopt \textit{sp}, \textit{sp\textsuperscript{2}}, and…

This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…

Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…

Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…

Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…

We report a theoretical study of dielectric properties of models of amorphous Boron Nitride, using interatomic potentials generated by machine learning. We first perform first-principles simulations on small (about $100$ atoms in the…

Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…

Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…

Here, we propose a two-dimensional tungsten boride (WB4) lattice, with the Gibbs free energy for the adsorption of atomic hydrogen, tending to be the ideal value of 0 eV at 3% strained state, to host a better hydrogen evolution reaction…

Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new…

We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is semimetallic, with two…

Tuning two dimensional nanomaterial's structural and electronic properties has facilitated the new research paradigm in electronic device applications. In this work, the first principles density functional theory based methods are used to…