Valleytronics in two-dimensional materials with line defect.

The concept of valley originates from two degenerate but nonequivalent energy bands at the local minimum in the conduction band or local maximum in the valence band. Manipulating the valley states for information storage and processing develops a brand-new electronics-valleytronics. Broken inversion symmetry is a necessary condition to produce pure valley currents. The polycrystalline two-dimensional materials (graphene, silicene, monolayer group-VI transition metal dichalcogenides, etc) with pristine grains stitched together by disordered grain boundaries (GBs) are the natural inversion-symmetry-broken systems and the candidates in the field of valleytronics. Different from their pristine forms, the Dirac valleys on both sides of GBs are mismatched in the momentum space and induce peculiar valley transport properties across the GBs. In this review, we systematically demonstrate the fundamental properties of valley degree of freedom across mostly studied and experimentally feasible polycrystalline structure-the line defect, and the manipulation strategies with electrical, magnetic and mechanical methods to realize the valley polarization. We also introduce an effective numerical method, the non-equilibrium Green's function technique, to tackle the valley transport issues in the line defect systems. The present challenges and the perspective on the further investigations of the line defect in valleytronics are also summarized.

Using van der Waals heterostructures based on two-dimensional blue phosphorus and XC (X = Ge, Si) for water-splitting photocatalysis: a first-principles study.

Solar-powered production of hydrogen from water has been pursued as one of the solutions to the global energy crisis. Meanwhile, two-dimensional (2D) materials have attracted significant attention as photocatalysts. In this paper, the geometric structures, electronic band structures, band alignment, and optical properties of two novel van der Waals (vdW) heterostructures based on 2D blue phosphorus (BlueP) and 2D XC (X = Ge, Si) were systematically explored using first-principles calculations. We found that both BlueP/GeC and BlueP/SiC vdW heterostructures possess type-II band structures, which can continuously separate the photogenerated electron-hole pairs. The calculated band-edge positions suggest that the BlueP/SiC and BlueP/GeC vdW heterostructures act as potential photocatalysts for water-splitting at pH 0 and pH 7, respectively. Furthermore, XC acts as an electron-donating layer in the BlueP/XC vdW heterostructure, and the potential drop across the interface can generate a large built-in electric field across the interface; this electric field plays a crucial role in preventing the recombination of photogenerated charges. Finally, the optical properties of the BlueP/XC vdW heterostructures demonstrate that they have excellent ability to capture visible light, making them promising high-performance photocatalysts for water splitting.

MoS2/ZnO van der Waals heterostructure as a high-efficiency water splitting photocatalyst: a first-principles study.

Previous investigations [H. L. Zhuang and R. G. Hennig, J. Phys. Chem. C, 2013, 117, 20440-20445; J. Kang, S. Tongay, J. Zhou, J. Li and J. Wu, Appl. Phys. Lett., 2013, 102, 012111] demonstrated that molybdenum disulfide (MoS2) is a potential photocatalyst for water splitting. However, the photogenerated electron-hole pairs in MoS2 remain in the same spatial regions, resulting in a high rate of recombination. Using first-principles calculations, we designed a MoS2-based heterostructure by stacking MoS2 on two-dimensional zinc oxide (ZnO) and investigated its structural, electronic, and optical properties. The interaction at the MoS2/ZnO interface was found to be dominated by van der Waals (vdW) forces. The energy levels of both water oxidation and reduction lie within the bandgap of the MoS2/ZnO vdW heterostructure, which guarantee their occurrence for water splitting. Moreover, a type-II band alignment and a large built-in electric field are formed at the MoS2/ZnO interface, which ensure the enhanced separation of the photogenerated electron-hole pairs. In addition, strong optical absorption in the visible region was also found in the MoS2/ZnO vdW heterostructure, indicating that it has potential for application in photovoltaic and photocatalytic devices.

A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene.

Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and HER properties of biphenylene. A large cohesive energy, absence of imaginary phonon frequencies, and an ultrahigh melting point up to 4500 K demonstrate its high stability. Biphenylene exhibits a maximum Young's modulus of 259.7 N/m, manifesting its robust mechanical performance. Furthermore, biphenylene was found to be metallic with a n-type Dirac cone, and it exhibited improved HER performance over that of graphene. Our findings suggest that biphenylene is a promising material with potential applications in many important fields, such as chemical catalysis.

[Electronic spectra and energy levels analysis of Ho3+ in Cs2NaYF6].

The electronic spectra and energy levels of Ho3+ in Cs2NaYF6 were studied on basis of rare earth (RE) spectrum, quantum mechanics and crystal field theory. Detailed analysis on electronic absorption spectra at temperatures down to 10 K in the range of 4600-24,000 cm(-1) was carried out. The transitions, with zero phonon lines (ZPL) and abundant vibronic sidebands, from ground states to different excited states such as 5I(J); (J = 7, 6, 5, 4), 5F(S) (S = 5, 4, 3), 5G(P) (P = 6, 5) and (3)K8 were clearly observed. All the transitions have been assigned and 50 experimental crystal field levels have been obtained. The dataset has been investigated by standard f-shell program, which gave out the calculated energy levels and the corresponding empirical Hamiltonian parameters. The comparison of the energy levels and Hamiltonian parameters was made with that of Cs2NaYCl6 : Ho3+ as well.

Measuring the nonlocality of different types of Majorana bound states in a topological superconducting wire.

According to the degree of topological protection, Majorana bound states (MBSs) can be divided into three types: ideal zero-energy MBSs (IZMs), finite-energy MBSs (FEMs) and zero-energy MBSs at parity crossing points (PZMs). Herein, we investigate the nonlocality of these three types of MBSs by comparing the conductance spectra of a normal lead-topological superconducting wire-normal lead (NSN) junction and an NS junction. We find that for the FEM-related tunnelling process, the decrease in the nonlocal processes is trivially accompanied by an increase in the local processes, whereas for the IZM-related tunnelling process, the left and right tunnelling processes are completely independent. Remarkably, PZMs induce a nonlocal electron-blocking effect in which incoming electrons from the left lead cannot participate in local Andreev reflection unless the right lead is present, even though no nonlocal tunnelling processes occur in the right lead of an NSN junction. We show that this PZM-mediated nonlocal electron-blocking effect is due to the nonlocal coupling of the left lead to the more distant PZM and that the phase difference between the two end PZMs is [Formula: see text]. Our findings provide an experimentally accessible method for characterizing MBSs by probing their different nonlocal signatures.

First-principles investigation on electronic properties and band alignment of group III monochalcogenides.

Using first-principles calculations, we investigated the electronic properties and band alignment of monolayered group III monochalcogenides. First, we calculated the structural and electronic properties of six group III monochalcogenides (GaS, GaSe, GaTe, InS, InSe, and InTe). We then investigated their band alignment and analysed the possibilities of forming type-I and type-II heterostructures by combining these compounds with recently developed two-dimensional (2D) semiconducting materials, as well as forming Schottky contacts by combining the compounds with 2D Dirac materials. We aim to provide solid theoretical support for the future application of group III monochalcogenides in nanoelectronics, photocatalysis, and photovoltaics.

Controllable Valley Polarization Using Silicene Double Line Defects Due to Rashba Spin-Orbit Coupling.

We theoretically investigate the valley polarization in silicene with two parallel line defects due to Rashba spin-orbit coupling (RSOC). It is found that as long as RSOC exceeds the intrinsic spin-orbit coupling (SOC), the transmission coefficients of the two valleys oscillate with the same periodicity and intensity, which consists of wide transmission peaks and zero-transmission plateaus. However, in the presence of a perpendicular electric field, the oscillation periodicity of the first valley increases, whereas that of the second valley shortens, generating the corresponding wide peak-zero plateau regions, where perfect valley polarization can be achieved. Moreover, the valley polarizability can be changed from 1 to -1 by controlling the strength of the electric field. Our findings establish a different route for generating valley-polarized current by purely electrical means and open the door for interesting applications of semiconductor valleytronics.

Tunable Schottky barrier in graphene/graphene-like germanium carbide van der Waals heterostructure.

The structural and electronic properties of van der Waals (vdW) heterostructrue constructed by graphene and graphene-like germanium carbide were investigated by computations based on density functional theory with vdW correction. The results showed that the Dirac cone in graphene can be quite well-preserved in the vdW heterostructure. The graphene/graphene-like germanium carbide interface forms a p-type Schottky contact. The p-type Schottky barrier height decreases as the interlayer distance decreases and finally the contact transforms into a p-type Ohmic contact, suggesting that the Schottky barrier can be effectively tuned by changing the interlayer distance in the vdW heterostructure. In addition, it is also possible to modulate the Schottky barrier in the graphene/graphene-like germanium carbide vdW heterostructure by applying a perpendicular electric field. In particular, the positive electric field induces a p-type Ohmic contact, while the negative electric field results in the transition from a p-type to an n-type Schottky contact. Our results demonstrate that controlling the interlayer distance and applying a perpendicular electric field are two promising methods for tuning the electronic properties of the graphene/graphene-like germanium carbide vdW heterostructure, and they can yield dynamic switching among p-type Ohmic contact, p-type Schottky contact, and n-type Schottky contact in a single graphene-based nanoelectronics device.

Manifestation of topological transitions in a multi-terminal Josephson junction.

We study nonequilibrium (NE) transport in four-terminal (three-terminal) topological superconductor (SC)-quantum dot (QD) topological superconductor junctions, where the QD is connected via tunneling barriers to the two TS leads and two (one) normal leads (N), respectively. For the four-terminal junction, we find that when increasing the Zeeman field from 0 to a critical value, the supercurrent profile evolves from a typical s-wave pattern to a pure p-wave pattern. In addition, by analyzing the zero-phase difference supercurrent as a function of voltage [Formula: see text] applied to the normal leads and the Zeeman field h applied to the SC, the low-momentum gap [Formula: see text] can be inferred by utilizing the fact that the emergence of a tunneling-induced current should be satisfied under the condition [Formula: see text]. For the three-terminal junction, the NE supercurrent can reveal the quasi-Andreev bound state by exploiting the Andreev reflection process-induced current occurring between the N and SC. Our findings provide an arguably easier route for manifesting the topological phase transition by observing the gap collapse and then reopening as the Zeeman field increases through multi-terminal NE transport.

Electronic and optical properties of heterostructures based on transition metal dichalcogenides and graphene-like zinc oxide.

The structural, electronic, and optical properties of heterostructures formed by transition metal dichalcogenides MX2 (M = Mo, W; X = S, Se) and graphene-like zinc oxide (ZnO) were investigated using first-principles calculations. The interlayer interaction in all heterostructures was characterized by van der Waals forces. Type-II band alignment occurs at the MoS2/ZnO and WS2/ZnO interfaces, together with the large built-in electric field across the interface, suggesting effective photogenerated-charge separation. Meanwhile, type-I band alignment occurs at the MoSe2/ZnO and WSe2/ZnO interfaces. Moreover, all heterostructures exhibit excellent optical absorption in the visible and infrared regions, which is vital for optical applications.

Adsorption of Transition Metals on Black Phosphorene: a First-Principles Study.

Black phosphorene is a novel two-dimensional material which has unique properties and wide applications. Using first-principles calculations, we investigated the adsorption behavior of 12 different transition metals (TMs; Fe, Co, Ni, Cu, Ru, Rh, Pd, Ag, Os, Ir, Pt, and Au) on phosphorene. Our results showed that all of the adsorption systems have a large binding energy. The Fe-, Co-, and Au-phosphorene systems display magnetic states with magnetic moments of 2, 1, and 0.96 µB, respectively, which means that these systems are magnetic semiconductors. Adsorption of oxygen molecules on TM-phosphorene was also investigated. Interestingly, all the O2-(TM-phosphorene) systems, except O2-(Pd-phosphorene), can elongate the O-O bond, which is critical to their application as catalysts in the oxidation of CO. We also found that the adsorption of O2 molecules enables the O2-(Fe-, Ni-, Cu-, Ir-, Rh-, Ag-, and Au-phosphorene) systems to become magnetic semiconductors, and it allows O2-(Co-phosphorene) to display half-metallic state. Our results are expected to have important implications for phosphorene-based catalysis and spintronics.