arXiv subjects

Jinbo Yang

Publications and source records attributed to Jinbo Yang.

64 records · Page 4Linked to original sources

arXiv2015

Monolayer Phosphorene-Metal Interfaces

Recently, phosphorene electronic and optoelectronic prototype devices have been fabricated with various metal electrodes. We systematically explore for the first time the contact properties of monolayer (ML) phosphorene with a series of commonly used metals (Al, Ag. Cu, Au, Cr, Ni, Ti, and Pd) via both ab initio electronic structure calculations and more reliable quantum transport simulations. Strong interactions are found between all the checked metals, with the energy band structure of ML phosphorene destroyed. In terms of the quantum transport simulations, ML phosphorene forms a n-type Schottky contact with Au, Cu, Cr, Al, and Ag electrodes, with electron Schottky barrier heights (SBHs) of 0.30, 0.34, 0.37, 0.51, and 0.52 eV, respectively, and p-type Schottky contact with Ti, Ni, and Pd electrodes, with hole SBHs of 0.30, 0.26, and 0.16 eV, respectively. These results are in good agreement with available experimental data. Our findings not only provide an insight into the ML phosphorene-metal interfaces but also help in ML phosphorene based device design.

cond-mat.mes-hall↗

arXiv2015

Interfacial Properties of Monolayer and Bilayer MoS2 Contacts with Metals: Beyond the Energy Band Calculations

Although many prototype devices based on two-dimensional (2D) MoS2 have been fabricated and wafer scale growth of 2D MoS2 has been realized, the fundamental nature of 2D MoS2-metal contacts has not been well understood yet. We provide a comprehensive ab initio study of the interfacial properties of a series of monolayer (ML) and bilayer (BL) MoS2-metal contacts (metal = Sc, Ti, Ag, Pt, Ni, and Au). A comparison between the calculated and observed Schottky barrier heights (SBHs) suggests that many-electron effects are strongly suppressed in channel 2D MoS2 due to a charge transfer. The extensively adopted energy band calculation scheme fails to reproduce the observed SBHs in 2D MoS2-Sc interface. By contrast, an ab initio quantum transport device simulation better reproduces the observed SBH in the two types of contacts and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.

cond-mat.mes-hall↗

arXiv2015

All-Metallic Vertical Transistors Based on Stacked Dirac Materials

It is a persisting pursuit to use metal as a channel material in a field effect transistor. All metallic transistor can be fabricated from pristine semimetallic Dirac materials (such as graphene, silicene, and germanene), but the on/off current ratio is very low. In a vertical heterostructure composed by two Dirac materials, the Dirac cones of the two materials survive the weak interlayer van der Waals interaction based on density functional theory method, and electron transport from the Dirac cone of one material to the one of the other material is therefore forbidden without assistance of phonon because of momentum mismatch. First-principles quantum transport simulations of the all-metallic vertical Dirac material heterostructure devices confirm the existence of a transport gap of over 0.4 eV, accompanied by a switching ratio of over 104. Such a striking behavior is robust against the relative rotation between the two Dirac materials and can be extended to twisted bilayer graphene. Therefore, all-metallic junction can be a semiconductor and novel avenue is opened up for Dirac material vertical structures in high-performance devices without opening their band gaps.

cond-mat.mtrl-sci↗

arXiv2015

Silicene Nanomesh

Similar to graphene, zero band gap limits the application of silicene in nanoelectronics despite of its high carrier mobility. By using first-principles calculations, we reveal that a band gap is opened in silicene nanomesh (SNM) when the width W of the wall between the neighboring holes is even. The size of the band gap increases with the reduced W and has a simple relation with the ratio of the removed Si atom and the total Si atom numbers of silicene. Quantum transport simulation reveals that the sub-10 nm single-gated SNM field effect transistors show excellent performance at zero temperature but such a performance is greatly degraded at room temperature.

cond-mat.mtrl-sci↗

arXiv2014

Quantum spin Hall insulators and quantum valley Hall insulators of BiX/SbX (X = H, F, Cl, and Br) monolayers with a record bulk band gap

Large bulk band gap is critical for application of the quantum spin Hall (QSH) insulator or two dimensional (2D) topological insulator (TI) in spintronic device operating at room temperature (RT). Based on the first-principles calculations, here we predict a group of 2D topological insulators BiX/SbX (X = H, F, Cl, and Br) monolayers with extraordinarily large bulk gaps from 0.32 to a record value of 1.08 eV. These giant-gaps are entirely due to the result of strong spin-orbit interaction related to px and py orbitals of Bi/Sb atoms around the two valley K and K' of honeycomb lattice, which is different significantly from the one consisted of pz orbital just like in graphene/silicene. The topological characteristic of BiX/SbX monolayers is confirmed by the calculated nontrivial Z2 index and an explicit construction of the low energy effective Hamiltonian in these systems. We show that the honeycomb structures of BiX monolayers remain stable even at a temperature of 600 K. These features make the giant-gap TIs BiX/SbX monolayers an ideal platform to realize many exotic phenomena and fabricate new quantum devices operating at RT. Furthermore, biased BiX/SbX monolayers become a quantum valley Hall insulator, showing valley-selective circular dichroism.

cond-mat.mtrl-sci↗

arXiv2014

Tunable Valley Polarization and Valley Orbital Magnetic Moment Hall Effect in Honeycomb Systems with Broken Inversion Symmetry

In this Letter, a tunable valley polarization is investigated for honeycomb systems with broken inversion symmetry such as transition-metal dichalcogenide MX2 (M = Mo, W; X = S, Se) monolayers through elliptical pumping. As compared to circular pumping, elliptical pumping is more universal and effective method to create coherent valley polarization. When two valleys of MX2 monolayers are doped or polarized, a novel anomalous valley orbital magnetic moment Hall effect driven by opposite Berry curvatures at different valleys is predicted and can generate orbital magnetic moment current without the accompaniment of a charge current, opening a new avenue for exploration of valleytronics and orbitronics. Valley orbital magnetic moment Hall effect is expected to obscure spin Hall effect and is tunable under elliptical pumping.

cond-mat.mes-hall↗

arXiv2014

Low-Energy Effective Hamiltonian for Giant-Gap Quantum Spin Hall Insulators in Honeycomb X-Hydride/Halide (X=N-Bi) Monolayers

Using the tight-binding method in combination with first-principles calculations, we systematically derive a low-energy effective Hilbert subspace and Hamiltonian with spin-orbit coupling for two-dimensional hydrogenated and halogenated group-V monolayers. These materials are proposed to be giant-gap quantum spin Hall insulators with record huge bulk band gaps opened by the spin-orbit coupling at the Dirac points, e.g., from 0.74 to 1.08 eV in Bi\textit{X} (\textit{X} = H, F, Cl, and Br) monolayers. We find that the low-energy Hilbert subspace mainly consists of $p_{x}$ and $p_{y}$ orbitals from the group-V elements, and the giant first-order effective intrinsic spin-orbit coupling is from the on-site spin-orbit interaction. These features are quite distinct from those of group-IV monolayers such as graphene and silicene. There, the relevant orbital is $p_z$ and the effective intrinsic spin-orbit coupling is from the next-nearest-neighbor spin-orbit interaction processes. These systems represent the first real 2D honeycomb lattice materials in which the low-energy physics is associated with $p_{x}$ and $p_{y}$ orbitals. A spinful lattice Hamiltonian with an on-site spin-orbit coupling term is also derived, which could facilitate further investigations of these intriguing topological materials.

cond-mat.mtrl-sci↗

arXiv2014

Graphdiyne-metal contacts and graphdiyne transistors

Graphdiyne is prepared on metal surface, and making devices out of it also inevitably involves contact with metals. Using density functional theory with dispersion correction, we systematically studied for the first time the interfacial properties of graphdiyne contacting with a series of metals (Al, Ag, Cu, Au, Ir, Pt, Ni, and Pd). Graphdiyne is in an n-type Ohmic or quasi-Ohmic contact with Al, Ag, and Cu, while it is in a Schottky contact with Au (at source/drain interface), Pd, Pt, Ni, and Ir (at source/drain-channel interface), with high Schottky barrier heights of 0.39, 0.21 (n-type), 0.30, 0.41, and 0.45 (p-type) eV, respectively. A graphdiyne field effect transistor (FET) with Al electrodes is simulated by using quantum transport calculations. This device exhibits an on-off ratio up to 104 and a very large on-state current of 1.3 * 104 mA/mm in a 10 nm channel length. Thus, a new prospect is opened up for graphdiyne in high performance nanoscale devices.

cond-mat.mtrl-sci↗

arXiv2014

Does the Dirac Cone Exist in Silicene on Metal Substrates?

Absence of the Dirac cone due to a strong band hybridization is revealed to be a common feature for epitaxial silicene on metal substrates according to our first-principles calculations for silicene on Ir, Cu, Mg, Au, Pt, Al, and Ag substrates. The destroyed Dirac cone of silicene, however, can be effectively restored with linear or parabolic dispersion by intercalating alkali metal atoms between silicene and the metal substrates, offering an opportunity to study the intriguing properties of silicene without further transfer of silicene from the metal substrates.

cond-mat.mtrl-sci↗

arXiv2013

Wide temperature span of entropy change in first-order metamagnetic MnCo1-xFexSi

The crystal structure and magnetic properties of MnCoxFe1-xSi (x=0-0.5) compounds were investigated. With increasing Fe content, the unit cell changes anisotropically and the magnetic property evolves gradually: Curie temperature decreases continuously, the first-order metamagnetic transition from a low-temperature helical antiferromagnetic state to a high-temperature ferromagnetic state disappears gradually and then a spin-glass-like state and another antiferromagnetic state emerge in the low temperature region. The Curie transition leads to a moderate conventional entropy change. The metamagnetic transition not only yields a larger negative magnetocaloric effect at lower applied fields than in MnCoSi but also produces a very large temperature span (103 K for H=5 T) of delta S(T), which results in a large refrigerant capacity. These phenomena were explained in terms of crystal structure change and magnetoelastic coupling mechanism. The low-cost MnCo1-xFexSi compounds are promising candidates for near room temperature magnetic refrigeration applications because of the large isothermal entropy change and the wide working temperature span.

cond-mat.mtrl-sci↗