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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…
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…
Recent experimental reports on the realizations of two-dimensional (2D) networks of the C60-based fullerenes with anisotropic and nanoporous lattices represent a significant advance, and create exciting prospects for the development of a…
Two-dimensional (2D) carbon-based materials are promising candidates for developing more efficient green energy conversion and storage technologies. This study presents a new 2D carbon allotrope, DOTT-Carbon, characterized by its…
Among exciting recent advances in the field of two-dimensional (2D) materials, the successful fabrications of the C60 fullerene networks has been a particularly inspiring accomplishment. Motivated by the recent achievements, herein we…
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 novel three-dimensional (3D) crystal structures of carbon (C) and germanium carbide (GeC2) were predicted using first-principles density-functional theory (DFT) calculations. These newly discovered 3D carbon allotrope and GeC2 are in…
DFT and AIMD are used to investigate the structural, stability, electronic, thermal, and optical properties of the quasi-2D C2N2O structure. The structure exhibits thermal and energy stability, signifying robustness under ambient…
Carbon nitride two-dimensional (2D) materials are among the most attractive class of nanomaterials, with wide range of application prospects. As a continuous progress, most recently, two novel carbon nitride 2D lattices of C3N5 and C3N4…
Novel cubic allotrope yne-C$_{16}$ with sp$^3$/sp$^1$ carbon hybridizations is devised based on crystal chemistry and computations of the ground structure and the energy-dependent quantities within the quantum density functional theory DFT.…
Carbon biphenylene network (C-BPN), which is an ultra-thin material consisting of carbon atoms arranged in square-hexagonal-octagonal (4-6-8) periodic rings, has intriguing properties for nano-scale device design due to its unique crystal…
The existence of a new two dimensional CN2 structure was predicted using ab-initio molecular dynamics (AIMD) and density-functional theory calculations. It consists tetragonal and hexagonal rings with C-N and N-N bonds arranged in a…
Original carbon allotropes C12 and C16 called superglitter and squarodiamond from relationships with literature glitter and squaroglitter respectively are shown through DFT-based geometry to be cohesive with energy dependent properties as…
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…
A novel carbon allotrope, hexagonal C12, is proposed from crystal chemistry and quantum density functional theory DFT calculations of ground state and physical properties. The structure exhibits corner sharing distorted tetrahedra with the…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…
Carbon allotropes have vast potential in various applications, including superconductivity, energy storage, catalysis, and photoelectric semiconductor devices. Recently, there has been significant research interest in exploring new carbon…
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…
Exploring various topological states (TS) and topological phase transitions (TPT) has attracted great attention in condensed matter physics. However, so far, there is rarely a typical material system that can be used as a platform to study…
Thermoelectric device is a promising next-generation energy solution owing to its capability to transform waste heat into useful electric energy, which can be realized in materials with high elec- tric conductivities and low thermal…