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In this paper we present NANOTCAD2D, a code for the simulation of the electrical properties of semiconductor-based nanoelectronic devices and structures in two-dimensional domains. Such code is based on the solution of the…
Allotropes of carbon, including one-dimensional carbon nanotubes and two-dimensional graphene sheets, continue to draw attention as promising platforms for probing the physics of electrons in lower dimensions. Recent research has shown that…
Very recently, two-dimensional(2D) boron sheets (borophene) with rectangular structure has been grown successfully on single crystal Ag(111) substrates.The fabricated boroprene is predicted to have unusual mechanical properties. We…
Excellent two-dimensional electrode materials can be used to design high-performance alkali-metal-ion batteries. Here, we propose ReN$_2$ monolayer as a superior two-dimensional material for sodium-ion batteries. Total-energy optimization…
The structures and symmetries of single-walled carbon nanotubes (SWNTs) are introduced in detail. The physical properties of SWNTs induced by their symmetries can be described by tensors in mathematical point of view. It is found that there…
Graphdiyne and graphyne are carbon-based two-dimensional (2D) porous atomic lattices, with outstanding physics and excellent application prospects for advanced technologies, like nanoelectronics and energy storage systems. During the last…
Higher superconducting critical temperature and large-area epsilon-near-zero interfaces are two long-standing goals of Condensed Matter Physics and Optics. Motivated by the recent advancements of experimental interests on metallic…
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…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
The biphenylene network (BPN) is a notable achievement in recent fabrication endeavors for conceiving new 2D materials. The stability of its boron nitride counterpart, BN-BPN, has been confirmed through numerical investigations. In this…
Atomic models of zigzag (n, 0)- and armchair (n,n)-like NiCl2 nanotubes (n = 4 - 29) formed by rolling (100) single layers of the bulk NiCl2 which crystallizes in the CdCl2-type structure, are constructed and their electronic properties and…
We report a density-functional-theoretic study of the stability and electronic structure of two recently proposed borophene sheets with Pmmn symmetry and nonzero thickness. We then investigate nanoribbons (BNRs) derived from these…
Because of their loosely bound electrons, electrides offer physical properties useful in chemical synthesis and electronics. For these applications and others, nano-sized electrides offer advantages, but to-date no electride has been…
We report the computational discovery and characterization of Dodecaphenylyne (DP), a novel carbon allotrope with a distinctive geometric arrangement. DP structural, thermodynamic, mechanical, electronic, and optical properties were…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
We consider a new C2H nanostructure based on bilayer graphene transformed under the covalent bond of hydrogen atoms adsorbed on its external surface, as well as compounds of carbon atoms located opposite each other in neighboring layers.…
Penta-graphene is the name given to a novel puckered monolayer of carbon atoms tightly packed into an inerratic pentagonal network, theoretically, which exhibits excellent thermal and mechanical stability and can be rolled into…
The mechanical stretchability is the magnitude of strain which a material can suffer before it breaks. Materials with high mechanical stretchability, which can reversibly withstand extreme mechanical deformation and cover arbitrary surfaces…
First principles calculations based on density functional theory reveal some unusual properties of BN sheet functionalized with hydrogen and fluorine. These properties differ from those of similarly functionalized graphene even though both…
Designing new compounds with the coexistence of diverse physical properties is of great significance for broad applications in multifunctional electronic devices. In this work, based on density functional theory, we predict the coexistence…