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Two-dimensional (2D) half-metallic materials are highly desirable for nanoscale spintronic applications. Here, we propose a new mechanism that can achieve half-metallicity in 2D ferromagnetic (FM) material with two-layer magnetic atoms by…
Nanosize pores can turn semimetallic graphene into a semiconductor and from being impermeable into the most efficient molecular sieve membrane. However, scaling the pores down to the nanometer, while fulfilling the tight structural…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
Ultrathin semiconductors present various novel electronic properties. The first experimental realized two-dimensional (2D) material is graphene. Searching 2D materials with heavy elements bring the attention to Si, Ge and Sn. 2D buckled…
Two-dimensional (2D) materials provide a platform for developing novel spintronic devices and circuits for low-power electronics. In particular, inducing magnetism and injecting spins in graphene have promised the emerging field of graphene…
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…
Defect engineering of two-dimensional materials routinely produces local magnetic moments, yet itinerant half-metallic ferromagnetism remains elusive -- experiments frequently yield paramagnetic insulators. We resolve this paradox for…
All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…
Graphene-based materials have been suggested for applications ranging from nanoelectronics to nanobiotechnology. However, the realization of graphene-based technologies will require large quantities of free-standing two-dimensional (2D)…
Research on graphene and other two-dimensional (2D) materials, such as silicene, germanene, phosphorene, hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and molybdenum disulphide (MoS2), has…
Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap…
Topological semimetals in ferromagnetic materials have attracted enormous attention due to the potential applications in spintronics. Using the first-principles density functional theory together with an effective lattice model, here we…
Rhombohedral multilayer graphene has recently emerged as a rich platform for studying correlation driven magnetic, topological and superconducting states. While most experimental efforts have focused on devices with N$\leq 9$ layers, the…
Graphene is the first example of truly two-dimensional crystals - it's just one layer of carbon atoms. It turns out to be a gapless semiconductor with unique electronic properties resulting from the fact that charge carriers in graphene…
The growing library of two-dimensional layered materials is providing researchers with a wealth of opportunity to explore and tune physical phenomena at the nanoscale. Here, we review the experimental and theoretical state-of-art concerning…
We present a theory of competing ferromagnetic and superconducting orders in twisted double bilayer graphene (TDBG). In our theory, ferromagnetism is induced by Coulomb repulsion, while superconductivity with intervalley equal-spin pairing…
We theoretically investigate 3D layered crystals of alternating graphene and hBN layers with different symmetries. Depending on the hopping parameters between the graphene layers, we find that these synthetic 3D materials can feature…
We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…
We investigate theoretically the electronic structure of graphene and boron nitride (BN) lateral heterostructures, which were fabricated in recent experiments. The first-principles density functional calculation demonstrates that a huge…
Two dimensional (2D) magnets have emerged as a compelling platform for spin based nanoelectronics, enabling atomic scale control of magnetic order, interfaces, quantum geometry, and symmetry. Here, we highlight recent advances in 2D…