Related papers: Two-dimensional Penta-NiPS Sheets: Two Stable Poly…
The high-pressure behaviour of PbS was investigated by angular dispersive X-ray powder diffraction up to pressures of 6.8 GPa. Experiments were accompanied by first principles calculations at the density functional theory level. By…
The bulk phase of transition metal nitrides (TMNs) has long been a subject of extensive investigation due to their utility as coating materials, electrocatalysts, and diffusion barriers, attributed to their high conductivity and refractory…
$\alpha$-Sn is an elemental topological material, whose topological phases can be tuned by strain and magnetic field. Such tunability offers a substantial potential for topological electronics. However, InSb substrates, commonly used to…
We propose here a two-dimensional material based on a single layer of violet or Hittorf's phosphorus. Using first-principles density functional theory, we find it to be energetically very stable, comparable to other previously proposed…
We study the influence of anisotropy, treated as a dimensional crossover between 1D and 3D system, on the topological instability induced by a (self-consistent) uniaxial periodic potential. The mechanism on which the instability is based…
Search of novel two-dimensional giant Rashba semiconductors is a crucial step in the development of the forthcoming nano-spintronics technology. Using first-principle calculations, we study a stable two-dimensional crystal phase of BiSb…
Van der Waals heterostructure based on layered two-dimensional (2D) materials offers unprecedented opportunities to create materials with atomic precision by design. By combining superior properties of each component, such heterostructure…
Two-dimensional materials constitute a promising platform for developing nanoscale devices and systems. Their physical properties can be very different from those of the corresponding three-dimensional materials because of extreme quantum…
Silicon dioxide or silica, normally existing in various bulk crystalline and amorphous forms, is recently found to possess a two-dimensional structure. In this work, we use ab initio calculation and evolutionary algorithm to unveil three…
Two-dimensional (2D) semiconductors are promising for low-power complementary metal oxide semiconductor (CMOS) electronics, which require ultrathin n- and p-type transistor channels. Among 2D semiconductors, WS2 is expected to have good…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
Using an evolutionary algorithm in combination with first-principles density functional theory calculations, we identify two-dimensional (2D) CaP$_3$ monolayer as a new Dirac semimetal due to inversion and nonsymmorphic spatial symmetries…
Layered magnetic transition-metal thiophosphate NiPS3 has unique two-dimensional (2D) magnetic properties and electronic behavior. The electronic band structure and corresponding magnetic state are expected to sensitive to the interlayer…
Two-dimensional (2D) magnetic materials hosting nontrivial topological states are interesting for fundamental research as well as practical applications. Recently, the topological state of 2D Weyl half-semimetal (WHS) was proposed, which…
The novel carbon allotrope with particular and unique 2D arrangement of carbon atoms similar to a Cairo pentagonal tiling, with interplay of $sp^{3}$ and $sp^{2}$ hybridized carbon atoms is called of Penta-graphene (PG). Previous…
We report the isolation of thin flakes of cylindrite, a naturally occurring van der Waals superlattice, by means of mechanical and liquid phase exfoliation. We find that this material is a heavily doped p-type semiconductor with a narrow…
Two-dimensional (2D) semiconductors have attracted tremendous interests as natural passivation and atomically thin channels that could facilitate continued transistor scaling. However, air-stable 2D semiconductors with high performance were…
Single partially confined collapsed polymers are studied in two dimensions. They are described by self-avoiding random walks with nearest-neighbour attractions below the $\Theta$-point, on the surface of an infinitely long cylinder. For the…
Two-dimensional polyaramids exhibit strong hydrogen bonding to create molecularly thin nanosheets analogous to graphene. Here, we report the first nanomechanical resonators made out of a two-dimensional polyaramid, 2DPA-1, with thicknesses…
Edge atomic configuration often plays an important role in dictating the properties of finite-sized two-dimensional (2D) materials. By performing ab initio calculations, we identify a highly stable zigzag edge of phosphorene, which is the…