相关论文: Propylenidene: A Novel Metallic Carbon Monolayer w…
Two-dimensional (2D) carbon-based materials have attracted considerable interest due to their diverse structural and electronic properties, making them ideal for next-generation flat electronics. Among these materials, metallic-like porous…
Two-dimensional (2D) carbon allotropes have received considerable attention due to their unique properties and potential applications in several fields, including electronics, catalysis, energy storage, and sensing. Following the…
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we…
In a very recent accomplishment, the two-dimensional form of Biphenylene network (BPN) has been successfully fabricated [Fan et al., Science, 372, 852-856 (2021)]. Motivated by this exciting experimental result on 2D layered BPN structure,…
Potentially new, single-atom thick semiconducting 2D-graphene-like material, called Anisotropic-cyclicgraphene, have been generated by the two stage searching strategy linking molecular and ab initio approach. The candidate derived from the…
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…
We introduce 3D-DPhyne, a novel three-dimensional (3D) carbon allotrope derived from the dodecaphenylyne framework, and investigate its structural, electronic, optical, and mechanical properties using first-principles calculations. The…
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…
Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG…
Anthracyne (2DDA). 2DDA consists of chains of Dewar-anthracenes connected by acetylenic linkages. DFT-based simulations show that 2DDA is thermally stable and exhibits no imaginary phonon modes, confirming its dynamic stability. 2DDA is…
The class of 2D carbon allotropes has garnered significant attention due to its exceptional optoelectronic and mechanical properties, crucial for diverse device applications, such as energy storage. This study employs density functional…
Two-dimensional (2D) carbon materials have been intensively investigated because of their distinctive structural framework and electronic behaviors as alternatives in energy conversion and storage applications. This study proposes a novel…
Carbon has numerous one-dimensional (1D), two-dimensional (2D), and three-dimensional (3D) allotropic structures. The study of carbon materials has been a major focus of material science and condensed matter physics. Previous studies have…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…
The discovery of two-dimensional (2D) magnets has opened up new possibilities for miniaturizing spintronic devices to the monolayer limit. 2D half-metals, capable of conducting fully spin-polarized currents when spin-orbit coupling is…
Considering the rapid development of experimental techniques for fabricating 2D materials in recent years, various monolayers are expected to be experimentally realized in the near future. Motivated by the recent research activities focused…
Studies aimed at designing new allotropic forms of carbon have received much attention. Recently, a new 2D graphene-like allotrope named Pentahexoctite was theoretically proposed. Pentahexoctite has a metallic signature, and its structure…
Carbon is one of the most intriguing elements in the Periodic Table. It forms many allotropes, some being known from ancient times (diamond and graphite) and some discovered ten to twenty years ago (fullerenes, nanotubes). Quite…
Two-dimensional (2D) materials have garnered significant attention due to their unique properties and broad application potential. Building on the success of goldene, a monolayer lattice of gold atoms, we explore its proposed silver and…
Electronic and structural properties of a 3D carbon allotrope made of Hopf-linked graphenes, which we call a Hopfene - a type of topological crystal, are examined by semi-empirical molecular-orbital and density-functional-theoretical…