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A real-space method using generating integers is used to classify the possible moire patterns for two equal hexagonal lattices. The result is that the rotations that take (n,m) to (m,n) with n,m relatively prime form the fundamental moire transformations, and the number of lattice coincidence areas within each supercell is given by (n-m)^2. The scheme may be extended to cases where the lattice constants differ. Additionally, we consider a system with a transition metal between the layers of a twisted bilayer of h-BN. We find that the lowest energy configurations for such an arrangement are those at aligned and anti-aligned sites of the moire pattern, depending on the transition metal, and the low-symmetry sites possess high magnetization., Comment: 9 Pages; 8 Figures; 2 Tables

Hybrid systems, which take advantage of low material dimensionality, have great potential for designing nanoscale devices. Quantum dots (QDs) -- a 0D nanostructure -- can be combined with 2D monolayers to achieve success in photovoltaics and photocatalytic water splitting. In such colloidal systems, ligand molecules such as cysteine play an important role in device performance. The role of the ligand molecule in these QD heterostructures is poorly understood. In this study, time-dependent density functional theory (TD-DFT) is employed in order to explore how the ligand affect the charge transfer at the ultra-fast timescale. We study the charge transfer dynamics in CdS-MoS2 heterostructures both with and without an organic linker molecule. We find that the ligand molecule enhances the ultrafast charge transfer, and that electrons are preferentially transferred from CdS to MoS2 as band alignment would predict. The electronic dynamics and time-evolved projection character are sensitive to the ionic temperature and excitation density., Comment: 7 pages; 6 figures

Nexus metals represent a new type of topological material in which nodal lines merge at nexus points. Here, we propose novel networks in nexus systems through intertwining between nexus fermions and additional nodal lines. These nexus networks can be realized in several recently synthesized carbon honeycomb materials. In these carbon honeycombs, we demonstrate a phase transition between a nexus network and a system with triply-degenerate points and additional nodal lines. The Landau level spectra show unusual magnetic transport properties in the nexus networks. Our results pave the way toward realizations of new topological materials with novel transport properties beyond standard Weyl/Dirac semimetals.

Topological nodal rings can be classified into three types according to the slopes in their energy dispersion. The first two are made of type-I and II nodal points, respectively, while the third is made of both. In carbon networks, all three types can exist. Under strain, phase transitions from a topological metal to a semiconductor, take place, and at the transition points, these nodal rings shrink into type-I, II, and III semi-Dirac points. These topological features exhibit diverse electron-hole pocket patterns and Landau levels, which give rise to exotic transport properties.

Carbon, the basic building block of our universe, enjoys a vast number of allotropic structures. Owing to its bonding characteristic, most carbon allotropes possess the motif of hexagonal rings. Here, with first-principles calculations, we discover a new metastable three-dimensional carbon allotrope entirely composed of pentagon rings. The unique structure of this "Pentagon Carbon" leads to extraordinary electronic properties, making it a cornucopia of emergent topological fermions. Under lattice strain, Pentagon Carbon exhibits topological phase transitions, generating a series of novel quasiparticles, from isospin-1 triplet fermions, to triply-degenerate fermions, and further to concatenated Weyl-loop fermions. Its Landau level spectrum also exhibits distinct features, including a huge number of almost degenerate chiral Landau bands, implying pronounced magneto-transport signals. Our work not only discovers a remarkable carbon allotrope with highly rare structural motifs, it also reveals a fascinating hierarchical particle genesis with novel topological fermions beyond the Dirac and Weyl paradigm.

Semi-Dirac semimetal is a material exhibiting linear band dispersion in one direction and quadratic band dispersion in the orthogonal direction and, therefore, hosts massless and massive fermions at the same point in the momentum space. While a number of interesting physical properties have been predicted in semi-Dirac semimetals, it has been rare to realize such materials in condensed matters. Based on the fact that some honeycomb materials are easily oxidized or chemically absorb other atoms, here, we theoretically propose an approach of modifying their band structures by covalent addition of group-VI elements and strain engineering. We predict a silicene oxide with chemical formula of Si2O to be a candidate of semi-Dirac semimetal. Our approach is backed by the analysis and understanding of the effect of p-orbital frustration on the band structure of the graphene-like materials.

Enhanced van der Waals (vdW) epitaxy of semiconductors on layered vdW substrate is identified as the formation of dative bonds. For example, despite that NbSe2 is a vdW layered material, first-principles calculations reveal that the bond strength at CdTe-NbSe2 interface is five times as large as that of vdW interaction at CdTe-graphene interface. The unconventional chemistry here is enabled by an effective net electron transfer from Cd dangling-bond states at CdTe surface to metallic non-bonding NbSe2 states, which is a necessary condition to activate the Cd for enhanced binding with Se.

A new kind of three-dimensional carbon allotropes, termed carbon honeycomb (CHC), has recently been synthesized [PRL 116, 055501 (2016)]. Based on the experimental results, a family of graphene networks are constructed, and their electronic and phonon properties are calculated by using first principles methods. All networks are porous metal with two types of electron transport channels along the honeycomb axis and they are isolated from each other: one type of channels is originated from the orbital interactions of the carbon zigzag chains and is topologically protected, while the other type of channels is from the straight lines of the carbon atoms that link the zigzag chains and is topologically trivial. The velocity of the electrons can reach ~10^6 m/s. Phonon transport in these allotropes is strongly anisotropic, and the thermal conductivities can be very low when compared with graphite by at least a factor of 15. Our calculations further indicate that these porous carbon networks possess high storage capacity for gaseous atoms and molecules in agreement with experiment., Comment: Nanoscale, 2016

Recent experimental synthesis of two-dimensional (2D) heterostructures opens a door to new opportunities in tailoring the electronic properties for novel 2D devices. Here, we show that a wide range of lateral 2D heterostructures could have a prominent advantage over the traditional three-dimensional (3D) heterostructures, because their band alignments are insensitive to the interfacial conditions. They should be at the Schottky-Mott limits for semiconductor-metal junctions and at the Anderson limits for semiconductor junctions, respectively. This fundamental difference from the 3D heterostructures is rooted in the fact that, in the asymptotic limit of large distance, the effect of the interfacial dipole vanishes for 2D systems. Due to the slow decay of the dipole field and the dependence on the vacuum thickness, however, studies based on first-principles calculations often failed to reach such a conclusion. Taking graphene/hexagonal-BN and MoS2/WS2 lateral heterostructures as the respective prototypes, we show that the converged junction width can be order of magnitude longer than that for 3D junctions. The present results provide vital guidance to high-quality transport devices wherever a lateral 2D heterostructure is involved.