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Two-dimensional (2D) carbon nitride materials play an important role in energy-harvesting, energy-storage and environmental applications. Recently, a new carbon nitride, 2D polyaniline (C3N) was proposed [PNAS 113 (2016) 7414-7419]. Based on the structure model of this C3N monolayer, we propose two new carbon nitride monolayers, named dumbbell (DB) C4N-I and C4N-II. Using first-principles calculations, we systematically study the structure, stability, and band structure of these two materials. In contrast to other carbon nitride monolayers, the orbital hybridization of the C/N atoms in the DB C4N monolayers is sp3. Remarkably, the band structures of the two DB C4N monolayers have a Dirac cone at the K point and their Fermi velocities are comparable to that of graphene. This makes them promising materials for applications in high-speed electronic devices. Using a tight-binding model, we explain the origin of the Dirac cone.
Using evolutionary algorithm for crystal structure prediction, we present a new stable two-dimensional (2D) carbon allotrope composed of polymerized as-indacenes (PAI) in a zigzag pattern, namely PAI-graphene whose energy is lower than most of the re
Nanoscrolls (papyrus-like nanostructures) are very attractive structures for a variety of applications, due to their tunable diameter values and large accessible surface area. They have been successfully synthesized from different materials. In this
Search of materials with C-N composition hold a great promise in creating materials which would rival diamond in hardness due to the very strong and relatively low-ionic C-N bond. Early experimental and theoretical works on C-N compounds were based o
Based on first principles calculations, this study reveals that magnetism in otherwise non-magnetic materials can originate from the partial occupation of antibonding states. Since the antibonding wavefunctions are spatially antisymmetric, the spin w
We study the effect of boron (B) and Phosphorous (P) co-doping on electronic and optical properties of graphitic carbon nitride (g-C$_3$N$_4$ or GCN) monolayer using density functional simulations. The energy band structure indicates that the incorpo