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The electrical and optical properties of flat and planar buckled siligraphene (SiC) monolayer are examined using a first principles approach. Buckling between the Si and the C atoms in SiC structures influences and impacts the properties of…
The search of new two-dimensional (2D) materials with novel optical and electronic properties is always desirable for material development. Here, we report a comprehensive theoretical prediction of 2D SiC compounds with different…
Two-dimensional (2D) materials with Dirac cones have been intrigued by many unique properties, i.e., the effective masses of carriers close to zero and Fermi velocity of ultrahigh, which yields a great possibility in high-performance…
Opening a band gap and realizing static valley control have been long sought after in graphenebased two-dimensional (2D) materials. Motivated by the recent success in synthesizing 2D materials passivated by Si-N layers, here, we propose two…
Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations.…
We present first-principles calculations of silicene/graphene and germanene/graphene bilayers. Various supercell models are constructed in the calculations in order to reduce the strain of the lattice-mismatched bilayer systems. Our…
Mechanical control of electronic and magnetic properties of 2D Van-der-Waals heterostructures gives new possibilities for further development of spintronics and information-related technologies. Using the density functional theory, we…
Within first-principles calculations, we explore superconductivity in Ca-intercalated bilayer silicene compound, Si2CaSi2. This arises from the coupling of interlayer flower-like \Gamma-centered Fermi surface formed by the hybridization of…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
Optical and electronic properties of two dimensional few layers graphitic silicon carbide (GSiC), in particular monolayer and bilayer, are investigated by density functional theory and found different from that of graphene and silicene.…
While an increasing number of two-dimensional (2D) materials, including graphene and silicene, have already been realized, others have only been predicted. An interesting example is the two-dimensional form of silicon carbide (2D-SiC).…
Stimulated by the success of graphene and its emerging Dirac physics, the quest for versatile and tunable electronic properties in atomically thin systems has led to the discovery of various chemical classes of 2D compounds. In particular,…
Successful isolation of graphene from graphite opened a new era for material science and con- densed matter physics. Due to this remarkable achievement, there has been an immense interest to synthesize new two dimensional materials and to…
Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
Silicene, an analogue of graphene, was so far predicted to be the only two-dimensional silicon (2D-Si) with massless Dirac fermions. Here we predict a brand new 2D-Si Dirac semimetal, which we name siliconeet [silik'ni:t]. Unexpectedly, it…
Using full potential density functional calculations within local density approximation (LDA), we report our investigation of the structural electronic properties of silicene (the graphene analogue of silicon), the strips of which has been…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC), which introduces a material with unique optoelectronic properties. Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…