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The steady-state dynamical phase diagram of U-Mo system under irradiation is studied by the thermodynamic model and effective free energy model. In the effective free energy model, we consider the irradiation-enhanced diffusion and ballistic mixing caused by recoil implantation and cascade collision. The effective free energy and diffusivity of each phase in U-Mo binary system at different temperatures were calculated. The dynamical phase diagrams of U-Mo alloys under different irradiation intensities were calculated and the differences between the dynamical phase diagram and thermodynamic equilibrium phase diagram was discussed. The calculated results show that, due to the irradiation-induced ballistic mixing, the high-temperature stable γ(U,Mo) phase can be stabilized near room temperature, which agree well with the experimental reports.

As one of the IGS ultra-rapid predicted (IGU-P) products, the orbit precision has been remarkably improved since late 2007. However, because satellite atomic clocks in space show complicated time---frequency characteristics and are easily influenced by many external factors such as temperature and environment, the IGU-P clock products have not shown sufficient high-quality prediction performance. An improved prediction model is proposed in order to enhance the prediction performance of satellite clock bias (SCB) by employing a wavelet neural network (WNN) model based on the data characteristic of SCB. Specifically, two SCB values of adjacent epoch subtract each other to get the corresponding single difference sequence of SCB, and then, the sequence is preprocessed through using the preprocessing method designed for the single difference sequence. The subsequent step is to model the WNN based on the preprocessed sequence. After the WNN model is determined, the next single difference values at the back of the modeling sequence are predicted. Lastly, the predicted single difference values are restored to the corresponding predicted SCB values. The simulation results have shown that the proposed prediction principle based on the single difference sequence of SCB can make the WNN model simple in architecture and the predicting precision higher than that of the general SCB prediction modeling. The designed preprocessing method specific to the single difference of SCB is able to further improve the prediction performance of the WNN model by reducing the effect from outliers. The proposed SCB prediction model outperforms the IGU-P solutions at least on a daily basis. Specifically, the average prediction precisions for 6, 12 and 24 h based on the proposed model have improved by about 13.53, 31.56 and 49.46 % compared with the IGU-P clock products, and the corresponding average prediction stabilities for 12 and 24 h have increased by about 13.89 and 27.22 %, while the average prediction stability of 6 h is nearly equal.

Two-dimensional transition-metal dinitrides have attracted considerable attention in recent years due to their rich magnetic properties. Here, we focus on rare-earth-metal elements and propose a monolayer of lanthanum dinitride with a 1T structural phase, 1T-LaN2. Using first-principles calculations, we systematically investigated the structure, stability, magnetism, and band structure of this material. It is a flexible and stable monolayer exhibiting a low lattice thermal conductivity, which is promising for future thermoelectric devices. The monolayer shows the ferromagnetic ground state with a spin-polarized band structure. Two linear spin-polarized bands cross at the Fermi level forming a Dirac point, which is formed by the p atomic orbitals of the N atoms, indicating that monolayer 1T-LaN2 is a Dirac spin-gapless semiconductor of p-state. When the spin–orbit coupling is taken into account, a large nontrivial indirect bandgap (86/354 meV) can be opened at the Dirac point, and three chiral edge states are obtained, corresponding to a high Chern number of C = 3, implying that monolayer 1T-LaN2 is a Chern insulator. Importantly, this kind of band structure is expected to occur in more monolayers of rare-earth-metal dinitride with a 1T structural phase.

The electronic band structure and valley splitting of the WSe2/NiCl2 heterostructure have been investigated by density functional theory and Berry curvature calculations. We demonstrate that the valley polarization of monolayer WSe2 is induced due to the magnetic proximity effect caused by the single layer of ferromagnetic NiCl2. The magnitude of valley splitting depends on the stacking configurations of WSe2/NiCl2, and the maximum value of valley splitting reaches −11.87 meV. Large valley splitting can be achieved by adjusting the layer spacing and constructing a NiCl2/WSe2/NiCl2 heterojunction with Ni spins arranged in parallel between two NiCl2 sheets. The valley-contrasting Berry curvature between the K and K′ valleys suggests that the WSe2/NiCl2-based heterostructure could potentially be used as a valleytronic device to realize the valley-polarized anomalous Hall effect as both spin and valley filter.

Aiming at the problem that the definition of crowd abnormal behavior detection is ambiguous and difficult to combine with context semantics, an algorithm using OCC human emotion model combined with crowd entropy is proposed. First calculate the crowd entropy for the crowd, and determine whether the entropy value is abnormal, if it is abnormal, further extract the optical flow OF and HOG. Then project it into two-dimensional vector data, send it to CNN for local feature extraction and combine with OCC model to achieve the description of crowd emotions. Finally, predict whether the abnormality occurs according to the judgment factor. Verified on the data set, this method shows a high accuracy.

The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Using first-principles calculations, we demonstrate the presence of the QAH effect in a 1T-YN2 monolayer, which was recently predicted to be a Dirac half metal without spin-orbit coupling (SOC). We show that the inclusion of SOC opens up a large nontrivial bandgap of nearly 0.1 eV in the electronic band structure. This results in the nontrivial bulk topology, which is confirmed by the calculation of Berry curvature, anomalous Hall conductance and the presence of chiral edge states. Remarkably, a QAH phase of high Chern number C = 3 is found, and there are three corresponding gapless chiral edge states emerging inside the bulk gap. Different substrates are also chosen to study the possible experimental realization of the 1T-YN2 monolayer, while retaining its nontrivial topological properties. Our results open a new avenue in searching for QAH insulators with high temperature and high Chern numbers, which can have nontrivial practical applications.

Tunable transport properties and Fano resonances are predicted in a circular bilayer phosphorene nanoring. The conductance exhibits Fano resonances with varying incident energy and applied perpendicular magnetic field. These Fano resonance peaks can be accurately fitted with the well known Fano curves. When a magnetic field is applied to the nanoring, the conductance oscillates periodically with magnetic field which is reminiscent of the Aharonov-Bohm effect. Fano resonances are tightly related to the discrete states in the central nanoring, some of which are tunable by the magnetic field.

Using the tight-binding approach, we investigate the energy spectrum of square, triangular and hexagonal MoS$_2$ quantum dots (QDs) in the presence of a perpendicular magnetic field. Novel edge states emerge in MoS$_2$ QDs, which are distributed over the whole edge which we call ring states. The ring states are robust in the presence of spin-orbit coupling (SOC). The corresponding energy levels of the ring states oscillate as function of the perpendicular magnetic field which are related to Aharonov-Bohm oscillations. Oscillations in the magnetic field dependence of the energy levels and the peaks in the magneto-optical spectrum emerge (disappear) as the ring states are formed (collapsed). The period and the amplitude of the oscillation decreases with the size of the MoS$_2$ QDs., 11 pages, 9 figures, Accepted by Phys. Rev. B

Defects are almost inevitably present in realistic materials and defective materials are expected to exhibit very different properties than their nondefective (perfect) counterparts. Here, using a combination of the tight-binding approach and the scattering matrix formalism, we investigate the electronic transport properties of defective phosphorene nanoribbons (PNRs) containing atomic vacancies. We find that for both armchair PNRs (APNRs) and zigzag PNRs (ZPNRs), single vacancies can create quasilocalized states, which can affect their conductance. With increasing vacancy concentration, three different transport regimes are identified: ballistic, diffusive, and Anderson localized ones. In particular, ZPNRs that are known to be metallic due to the presence of edge states become semiconducting: edge conductance vanishes and transport gap appears due to Anderson localization. Moreover, we find that for a fixed vacancy concentration, both APNRs and ZPNRs of narrower width and/or longer length are more sensitive to vacancy disorder than their wider and/or shorter counterparts, and that for the same ribbon length and width, ZPNRs are more sensitive to vacancy disorder than APNRs.

The quantum anomalous Hall (QAH) effect is a topologically nontrivial phase, characterized by a non-zero Chern number defined in the bulk and chiral edge states in the boundary. Using first-principles calculations, we demonstrate the presence of the QAH effect in a 1T-YN2 monolayer, which was recently predicted to be a Dirac half metal without spin-orbit coupling (SOC). We show that the inclusion of SOC opens up a large nontrivial bandgap of nearly 0.1 eV in the electronic band structure. This results in the nontrivial bulk topology, which is confirmed by the calculation of Berry curvature, anomalous Hall conductance and the presence of chiral edge states. Remarkably, a QAH phase of high Chern number C = 3 is found, and there are three corresponding gapless chiral edge states emerging inside the bulk gap. Different substrates are also chosen to study the possible experimental realization of the 1T-YN2 monolayer, while retaining its nontrivial topological properties. Our results open a new avenue in searching for QAH insulators with high temperature and high Chern numbers, which can have nontrivial practical applications.

By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are in good agreement with recent experiments., Comment: 11 pages, 10 figures, To appear in Phys. Rev. B

Recently, two stable allotropes (germancite and stancite) for the group IV elements (Ge and Sn) with a staggered layered dumbell structure were proposed to be three-dimensional (3D) topological Dirac semimetals [Phys. Rev. B 93, 241117 (2016)]. A pair of Dirac points is on the rotation axis away from the time-reversal invariant momentum, and the stability of the 3D bulk Dirac points is protected by the C-3 rotation symmetry. Here, we use the first principles calculations to investigate GexSny alloys which share the same rhombohedral crystal structure with the space group of D-3d(6). Six GexSny alloys are predicted to be energetically and dynamically stable, where (x, y) = (8, 6) and (6, 8) and the alpha and beta phases of (10, 4) and (4, 10). Our results demonstrate that all the six GexSny alloys are topological Dirac semimetals. The different nontrivial surface states and surface Fermi arcs are identified. Our work will substantially enrich the family of 3D Dirac semimetals which are within the reach of experimental realization. Published by AIP Publishing.

Quantum spin Hall (QSH) effect is promising for achieving dissipationless transport devices but presently is achieved only at extremely low temperature. Searching for the large-gap QSH insulators with strong spin-orbit coupling (SOC) is the key to increase the operating temperature. We demonstrate theoretically that this can be solved in the chloridized gallium bismuthide (GaBiCl2) monolayer, which has nontrivial gaps of 0.95 eV at the Γ point, and 0.65 eV for bulk, as well as gapless edge states in the nanoribbon structures. The nontrivial gaps due to the band inversion and SOC are robust against external strain. The realization of the GaBiCl2 monolayer will be beneficial for achieving QSH effect and related applications at high temperatures.

The quantum spin Hall (QSH) effect in two-dimensional topological insulators (2D TIs) is promising for building nanoscaled devices with low energy consumption. The 2D TIs with a bulk band gap larger than the atomic thermal motion energy at room temperature (∼26 meV) are essential for achieving room-temperature QSH effects. We proved from first-principles that this goal may be reached in a hydrogenated germanium–tin (Sn6Ge4H4) dumbbell (DB) structure, where spin–orbit coupling (SOC) opens a bulk band gap of 235 meV. The topological nontriviality is related to the band inversion of s–pxy of Sn atoms induced by surface hydrogenation and can be characterized by a topological invariant of Z2 = 1. This work offers a promising candidate material for achieving long-desired room-temperature QSH effects.

Quantum spin Hall (QSH) effect is quite promising for applications in spintronics and quantum computations, but presently can only be achieved at ultralow temperature. Searching for large-gap QSH insulators is the key to increase the operating temperature. Using first-principles calculations, we demonstrate that the stable hydrogenated stanene with a dumbbell-like structure (DB stanane) has large topological nontrivial band gaps of 312 meV (gamma point) and 160 meV for bulk characterized by a topological invariant of Z2=1, due to the s-pxy band inversion. Helical gapless edge states appear in the nanoribbon structures with high Fermi velocity comparable to that of graphene. The nontrivial topological states are robust against the substrate effects. The realization of this material is a feasible solution for applications of QSH effect at room temperature and beneficial to the fabrication of high-speed spintronics devices., Comment: 21 pages, 6 figures

The Aharonov-Bohm (AB) effect in square phosphorene quantum rings, with armchair and zigzag edges, is investigated using the tight-binding method. The energy spectra and wave functions of such rings, obtained as a function of the magnetic flux $\mathrm{\ensuremath{\Phi}}$ threading the ring, are strongly influenced by the ring width $W$, an in-plane electric field ${E}_{p}$, and a side-gating potential ${V}_{g}$. Compared to a square dot, the ring shows an enhanced confinement due to its inner edges and an interedge coupling along the zigzag direction, both of which strongly affect the energy spectrum and the wave functions. The energy spectrum that is gapped consists of a regular part, of conduction (valence) band states, that shows the usual AB oscillations in the higher- (lower-) energy region, and of edge states, in the gap, that exhibit no AB oscillations. As the width $W$ decreases, the AB oscillations become more distinct and regular and their period is close to ${\mathrm{\ensuremath{\Phi}}}_{0}/2$, where the flux quantum ${\mathrm{\ensuremath{\Phi}}}_{0}=h/e$ is the period of an ideal circular ring ($W\ensuremath{\rightarrow}0$). Both the electric field ${E}_{p}$ and the side-gating potential ${V}_{g}$ reduce the amplitude of the AB oscillations. The amplitude can be effectively tuned by ${E}_{p}$ or ${V}_{g}$ and exhibits an anisotropic behavior for different field directions or side-gating configurations.

Two-dimensional group-V elemental materials have attracted widespread attention due to their nonzero band gap while displaying high electron mobility. Using first-principles calculations, we propose a series of new elemental bilayers with group-V elements (Bi, Sb, As). Our study reveals the dynamical stability of four-, six-, and eight-atom ring structures, demonstrating their possible coexistence in such bilayer systems. The proposed structures for Sb and As are large-gap semiconductors that are potentially interesting for applications in future nanodevices. The Bi structures have nontrivial topological properties with a direct nontrivial band gap. The nontrivial gap is shown to arise from a band inversion at the Brillouin zone center due to the strong intrinsic spin-orbit coupling in Bi atoms. Moreover, we demonstrate the possibility of tuning the properties of these materials by enhancing the ratio of six-atom rings to four-and eight-atom rings, which results in wider nontrivial band gaps and lower formation energies.

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., 21 pages, 5 figures

Using the tight-binding approach, we investigate the electronic properties of bilayer phosphorene (BLP) quantum dots (QDs) in the presence of perpendicular electric and magnetic fields. Since BLP consists of two coupled phosphorene layers, it is of interest to examine the layer-dependent electronic properties of BLP QDs, such as the electronic distributions over the two layers and the so-produced layer-polarization features, and to see how these properties are affected by the magnetic field and the bias potential. We find that in the absence of a bias potential only edge states are layer-polarized while the bulk states are not, and the layer-polarization degree (LPD) of the unbiased edge states increases with increasing magnetic field. However, in the presence of a bias potential both the edge and bulk states are layer-polarized, and the LPD of the bulk (edge) states depends strongly (weakly) on the interplay of the bias potential and the interlayer coupling. At high magnetic fields, applying a bias potential renders the bulk electrons in a BLP QD to be mainly distributed over the top or bottom layer, resulting in layer-polarized bulk Landau levels (LLs). In the presence of a large bias potential that can drive a semiconductor-to-semimetal transition in BLP, these bulk LLs exhibit different magnetic-field dependences, i.e., the zeroth LLs exhibit a linear-like dependence on the magnetic field while the other LLs exhibit a square-root-like dependence., Comment: 11 pages, 6 figures

The interfaces between silicene and substrate materials play important roles in the electronic properties of the systems. High-buckled (HB) silicene synthesized on bulk MoS2 surface has been reported [Adv. Mater. 2014, 26, 2096−2101]. Using first-principles calculations, we studied the interfaces between silicene and the monolayer MoS2 substrate. We found that silicene can adsorb on the MoS2 substrate via van der Waals (vdW) interactions forming silicene/MoS2 heterostructures with HB or low-buckled (LB) configuration. The lattice mismatch between LB silicene and the MoS2 substrate leads to the formation of Moire superstructures. The heterostructures of HB silicene on the MoS2 substrate are metallic, while those of LB silicene on the MoS2 substrate are semiconductors with small band gaps due to the interface effects. The band gap is dependent on the rotation angle and stacking pattern, whereas the formation energy is not. High carrier mobility of LB silicene is preserved in these heterostructures. More int...

Inserting acetylenic bonds into the framework of graphene leads to a novel carbon allotrope family named as graphyne and graphdiyne, one of the graphyne, has been synthesized. Here, we focus on the graphyne with all the covalent bonds of graphene being replaced by sp 2 – sp … sp – sp 2 linkages ( α -graphyne) and its three-dimensional (3D) derivatives. We predicted that regardless of the length of the acetylenic linkages, α -graphyne has linear energy-momentum dispersion relations which cross at the Dirac point characterized by Dirac fermion, similar to graphene. The Fermi velocity is also comparable to graphene. The Dirac fermion characteristics are preserved in the multi-layered α -graphyne with AA stacking mode, where the AB stacking mode leads to a parabolic dispersion relation at the K point. We also proposed that α -graphyne may convert to more stable 3D porous structures whose energies are even comparable to diamond. More interestingly, some exceptional properties of these carbon foams, such as lower hardness, tunable electronic properties ranging from metal to semiconductor, and strong adsorption in the visible light region have been predicted from first-principles calculations. The realization of these novel graphyne-based carbon materials may not only enrich the databases of carbon allotrope family but also find applications in wide-range fields, such as electronic devices, shape-selective catalysts, molecular sieves, and solar cells.

We investigate theoretically the linear dichroism and the Faraday rotation of strained few-layer phosphorene, where strain is applied uniaxially along the armchair or zigzag direction of the phosphorene lattice. We calculate the optical conductivity tensor of uniaxially strained few-layer phosphorene by means of the Kubo formula within the tight-binding approach. We show that the linear dichroism and the Faraday rotation of few-layer phosphorene can be significantly modulated by the applied strain. The modulation depends strongly on both the magnitude and direction of strain and becomes more pronounced with increasing number of phosphorene layers. Our results are relevant for mechano-optoelectronic applications based on optical absorption and Hall effects in strained few-layer phosphorene.

Using first-principles calculations, we predicted hexagonal boron nitride (h-BN) with flat surface is an ideal substrate for silicene. Van der Waals interactions hold silicene and h-BN together, forming silicene/BN moire superstructures. The moire superstructures open a band gap of about 30 meV at the Dirac point of silicene at equilibrium distance. The band gap is almost independent of the rotation angle between the two lattices, but can be effectively tuned by changing the interlayer spacing. The high Fermi velocity of silicene is well preserved in these superstructures. These features are helpful in achieving applications of silicene in nanoscale electronic devices.

Quantum Spin Hall (QSH) insulators with a large topologically nontrivial bulk gap are crucial for future applications of the QSH effect. Among these, group III-V monolayers and their halides with chair structure (regular hexagonal framework, RHF) were widely studied. Using first-principles calculations, we propose a new structure model for the functionalized group III-V monolayers, which consist of rectangular GaBi-X2 (X=I, Br, Cl) monolayers with a distorted hexagonal framework (DHF). These structures have a much lower energy than the GaBi-X2 monolayers with chair structure. Remarkably, the DHF GaBi-X2 monolayers are all QSH insulators, which exhibit sizeable nontrivial band gaps ranging from 0.17 eV to 0.39 eV. Those band gaps can be widely tuned by applying different spin-orbit coupling (SOC) strengths, resulting in a distorted Dirac cone., 29 pages, 6 figures

Searching for the two-dimensional (2D) topological insulators (TIs) with large bulk band gaps is the key to achieve room-temperature quantum spin Hall effect (QSHE). Using first-principles calculations, we demonstrated that the recently-proposed antimonene [Zhang et al., Angew. Chem. Int. Ed. 54, 3112–3115 (2015)] can be tuned to a 2D TI by reducing the buckling height of the lattice which can be realized under tensile strain. The strain-driven band inversion in the vicinity of the Fermi level is responsible for the quantum phase transition. The buckled configuration of antimonene enables it to endure large tensile strain up to 18% and the resulted bulk band gap can be as large as 270 meV. The tunable bulk band gap makes antimonene a promising candidate material for achieving quantum spin Hall effect (QSH) at high temperatures which meets the requirement of future electronic devices with low power consumption.

Search for materials with a large nontrivial band gap is quite crucial for the realization of the devices using quantum spin Hall (QSH) effects. From first-principles calculations combined with a tight-binding (TB) model, we demonstrate that a trivial GaAs film with atomic thickness can be driven to a topological insulator with a sizable band gap by tensile strain. The strain-induced band inversion is responsible for the electronic structure transition. The nontrivial band gap due to spin-orbital coupling (SOC) is about 257 meV, sufficiently larger for the realization of QSH states at room temperature. This work suggests a possible route to the fabrication of QSH-based devices using the well-developed GaAs technology.

According to the challenges of storage and computation faced by massive, multi-source and heterogeneous GNSS data, the design objective of cloud GNSS is analyzed, then the architecture of cloud GNSS from infrastructure, data management, service management to application is designed, the deployment model including service management platform, Web server cluster and multiple Hadoop clusters is provided, and its’ characteristics such as strong expansibility, high reliability, loose coupling, are summarized. Cloud GNSS platform is built in the experiment, the storage model of massive GNSS data and the parallel computing model of GNSS network are built, distributed storage, parallel retrieval, sub-network division distributed computing and data publication are achieved. The result shows that the architecture proposed by the paper can be applied in the storage, processing and service publication of large-scale GNSS network.

Celestial navigation is one essential means of the marine autonomous navigation, through taking photos of the Water-Sky-Line, natural horizontal plane can be provided for celestial navigation system, and the precision of Water-Sky-Line detection influences the precision of positioning. Traditional edge detection algorithms can only achieve pixel precision, as for more precise position of the Water-Sky-Line, those algorithms can’t achieve. In order to achieve sub-pixel detection, first two processes on the original image are needed, including median filtering and resample, then the pixel sketch coordinates are detected by Kirsch operator, finally an algorithm based on a curve fitting method is introduced, and sub-pixel coordinates are detected. According to experimental analyses, it is effective to half of the pixels; after eliminating outliers, the precision is about 0.5 pixels.

The interface between graphene and hexagonal boron nitride (h-BN) substrate plays an important role in device applications. Previously, theoretical studies have suggested that a small gap is opened at Dirac cones of graphene, but there is no detectable band gap in experiments. To explain the experimental result, we used two models from the views of lattice match and lattice mismatch between graphene and h-BN by first-principles calculations. We first studied the landscapes of the sliding energy surface (SES) and band gap of graphene on h-BN substrate within a lattice match approximation, which mimics continuously variable stacking sequences in a long-period graphene/BN Moiré superstructure arising from minor lattice mismatch. The plausibility of the long-period Moiré superstructure was evidenced by the smooth SES. The main features of the SES landscape can be captured by means of a simple registry index method. For most stacking patterns, the interactions between graphene and h-BN substrate open a band gap at the Dirac cones of graphene. However, there are special stacking modes in the landscape that preserve the Dirac cones of graphene. To further simulate the long-period graphene/BN Moiré superstructure observed in experiments, we also employed a rotation model within the lattice mismatch approximation. At the equilibrium interlayer spacing, the Dirac cones of graphene are preserved in all the rotational graphene/BN superstructures. The zero-band-gap feature is independent of the translation and rotation of graphene with respect to the h-BN substrate, which clearly agrees with the results of zero band gap in experiments.

Using first-principle calculations, we show that germanene can attach on Ag(111) surface forming germanene/Ag superstructures via electrostatic interactions. In all the optimized superstructures, we found a kind of epitaxially grown germanene is similar to the isolated low-buckled germanene. The adsorption energy of germanene on Ag(111) surface is about -464 meV to -428 meV per Ge atom, close to that of silicene on Ag(111) surface. Germanene on Ag(111) is a continuous layer and the p-d hybridization between Ag and Ge is revealed. These indicate Ag(111) surface is a good substrate for stabilizing germanene. The band structures of germanene are submerged in electronic states of metallic Ag substrate. To preserve the excellent electronic structures of germanene, we also considered another substrate hexagonal boron nitride (h-BN). We show that germanene can stably attach on h-BN substrate via Van der Waals (vdW) interactions, forming germanene/BN Moiré superstructures. At equilibrium state, a small band gap of about 50 meV is opened up in the Dirac point of germanene, whose value is insensitive to the rotation angle and the sliding between the two lattices, but can be effectively tuned by changing the interlayer distance. In these superstructures, the high carrier mobility of germanene is well preserved. These imply that h-BN can act as an ideal substrate material for germanene to achieve specific applications in nanoscale electronic devices.