相关论文: Superconductivity in intercalated buckled two-dime…

First-principles calculations of the electronic structure and vibrational modes, in a system of graphene bilayers and trilayers intercalated with alkaline earth atoms, are resented. It is found that, in similarity to the case of…

Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…

In two-dimensional crystals that lack symmetry under reflections on the horizontal plane of the lattice (non-$\sigma_{\rm h}$-symmetric), electrons can couple to flexural modes (ZA phonons) at first order. We show that in materials of this…

Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined…

Structural and superconducting transitions of layered van der Waals (vdW) hydrogenated germanene (GeH) were observed under high-pressure compression and decompression processes. GeH possesses a superconducting transition at critical…

We present a theoretical investigation on electron-phonon superconductivity of honeycomb MX$_2$ layered structures. Where X is one element of the group-IV (C, Si or Ge) and M an alkali or an alkaline-earth metal. Among the studied…

It has been argued that stanene has lowest lattice thermal conductivity among 2D group-IV materials because of largest atomic mass, weakest interatomic bonding, and enhanced ZA phonon scattering due to the breaking of an out-of-plane…

Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…

Graphene, a zero-gap semimetal, can be transformed into a metallic, semiconducting or insulating state by either physical or chemical modification. Superconductivity is conspicuously missing among these states despite considerable…

We report an anomalous temperature-induced transition in thermal conductivity in germanene monolayer around a critical temperature $T_c = 350 \, \text{K}$. Equilibrium molecular dynamics simulations reveal a transition from $\kappa \sim…

We introduce Grokene, a novel two-dimensional superlattice derived from graphene, which was identified through an AI-guided materials discovery workflow utilizing a large language model. Grokene is predicted to exhibit ambient-pressure,…

A recent ab initio investigation of Na-C binary compounds under moderate pressures has uncovered a possible stable NaC$_4$ superconductor with an estimated critical temperature up to 41K. We revisit this promising binary system by…

We study the lattice thermal conductivity of two-dimensional (2D) pentagonal systems, such as penta-silicene and penta-germanene. Penta-silicene has been recently reported, while the stable penta-germanene, belonging to the same group IV…

Since the discovery of graphene, a tremendous amount of two dimensional (2D) materials have surfaced. Their electronic properties can usually be well understood without considering correlations between electrons. On the other hand, strong…

The ground state structural and electronic properties of germanene (the germanium analogue of graphene) are investigated using first-principles calculations. On structure optimization, the graphene-like honeycomb structure of germanene…

We theoretically investigate the possibility of achieving a superconducting state in transition-metal dichalcogenide bilayers through intercalation, a process previously and widely used to achieve metallization and superconducting states in…

Accurately modeling interfacial thermal transport in van der Waals heterostructures is challenging due to the limited availability of interlayer interaction potentials. We develop a pairwise interlayer potential for graphene/germanene van…

Novel quasi two dimensional typically layered semimetals offer a unique opportunity to control the density and even the topology of the electronic matter. In intercalated MoTe2 type II Weyl semimetal the tilt of the dispersion relation…

We present first-principles calculations on systems consisting of a few layers of graphene and lithium. In particular, we investigate the evolution of the electron-phonon coupling strength with increasing number of layers. We find that, for…

Based on the first-principles density functional theory electronic structure calculation, we investigate the possible phonon-mediated superconductivity in arsenene, a two-dimensional buckled arsenic atomic sheet, under electron doping. We…