Related papers: Carbon-Rich Carbon Nitride Monolayers with Dirac C…
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…
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…
2D materials with high charge carrier mobility and tunable electronic band gaps have attracted intense research effort for their potential use as active components in nanoelectronics. 2D-conjugated polymers (2DCP) constitute a promising…
We study Coulomb drag in a system consisting of a carbon nanotube (CNT) and monolayer graphene. Within the Fermi liquid theory we calculate the drag resistivity and find that the dimensional mismatch of the system components leads to a…
Three two-dimensional phosphorus nitride (PN) monolayer sheets (named as $\alpha$-, $\beta$-, and $\gamma$-PN, respectively) with fantastic structures and properties are predicted based on first-principles calculations. The $\alpha$-PN and…
Dielectrics are insulating materials used in many different electronic devices and play an important role in all of them. Current advanced electronic devices use dielectric materials with a high dielectric constant and avoid high leakage…
Dirac materials are characterized by energy-momentum relations that resemble those of relativistic massless particles. Commonly denominated Dirac cones, these dispersion relations are considered to be their essential feature. These…
Topological metals with protected band-crossing points have been attracting great interest. Here we report novel topological band features in a family of metal diboride materials. Using first- principles calculations, we show that these…
Nanomaterial synthesis and characterization advancements have led to the discovery of new carbon allotropes, such as the biphenylene network (BPN). BPN consists of four-, six-, and eight-membered rings of sp2-hybridized carbon atoms. Here,…
Silicene and germanene derivatives constructed from periodic dumbbell units play a crucial role in multilayers of these honeycomb structures. Using first-principles calculations based on density functional theory, here we investigate the…
Two-dimensional (2D) Dirac-like electron gases have attracted tremendous research interest ever since the discovery of free-standing graphene. The linear energy dispersion and non-trivial Berry phase play the pivotal role in the remarkable…
The band structure of ABC-stacked N-layer graphene comprises topologically corresponding flat surface and gapped bulk subbands, as a consequence of the unique stacking configuration. In this paper, the bulk subbands are for the first times…
Two-dimensional covalent organic frameworks (2D-COFs) are an emerging family of catalytical materials with well-defined molecular structures. The stacking of 2D nanosheets and large intrinsic bandgaps significantly impair their performance.…
The recent experimental synthesis of 2D graphitic C3N5 has attracted lot of interests in its electronic and optical properties and its comparison with other graphitic C3N4 and C3N3. To this end, we performed DFT calculations using more…
Using systematic evolutionary structure searching we propose a new carbon allotrope, phagraphene, standing for penta-hexa-hepta-graphene, because the structure is composed of 5-6-7 carbon rings. This two-dimensional (2D) carbon structure is…
Discovering Dirac fermions with novel properties has become an important front in condensed matter and materials sciences. Here, we report the observation of unusual Dirac fermion states in a strongly-correlated electron setting, which are…
The material termed three-dimensional (3D) Dirac semimetal has attracted great interests recently, since it is an electronic analogue to two-dimensional graphene. Starting from this novel phase, various topologically distinct phases may be…
Designing two-dimensional (2D) materials with magnetic and topological properties has continuously attracted intense interest in fundamental science and potential applications. Here, on the basis of first-principles calculations, we predict…
Dirac materials have unique transport properties, partly due to the presence of surface states. A new type of Dirac materials, protected by non-symmorphic symmetries was recently proposed by Young and Kane [1]. By breaking of time reversal…
In the present paper, we investigate the structural, thermodynamic, dynamic, elastic, and electronic properties of doped 2D diamond C$_4$X$_2$ (X = B or N) nanosheets in both AA$'$A$''$ and ABC stacking configurations, by first-principles…