Visualizing Type-II Weyl Points in Tungsten Ditelluride by Quasiparticle Interference.

Weyl semimetals (WSMs) are classified into two types, type I and II, according to the topology of the Weyl point, where the electron and hole pockets touch each other. Tungsten ditelluride (WTe2) has garnered a great deal of attention as a strong candidate to be a type-II WSM. However, the Weyl points for WTe2 are located above the Fermi level, which has prevented us from identifying the locations and the connection to the Fermi arc surface states by using angle-resolved photoemission spectroscopy. Here, we present experimental proof that WTe2 is a type-II WSM. We measured energy-dependent quasiparticle interference patterns with a cryogenic scanning tunneling microscope, revealing the position of the Weyl point and its connection with the Fermi arc surface states, in agreement with prior theoretical predictions. Our results provide an answer to this crucial question and stimulate further exploration of the characteristics of WSMs.

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 2D MoS2-Sc interface and highlights the importance of a higher level theoretical approach beyond the energy band calculation in the interface study. BL MoS2-metal contacts generally have a reduced SBH than ML MoS2-metal contacts due to the interlayer coupling and thus have a higher electron injection efficiency.

Does p-type ohmic contact exist in WSe2-metal interfaces?

Formation of low-resistance metal contacts is the biggest challenge that masks the intrinsic exceptional electronic properties of two dimensional WSe2 devices. We present the first comparative study of the interfacial properties between monolayer/bilayer (ML/BL) WSe2 and Sc, Al, Ag, Au, Pd, and Pt contacts by using ab initio energy band calculations with inclusion of the spin-orbital coupling (SOC) effects and quantum transport simulations. The interlayer coupling tends to reduce both the electron and hole Schottky barrier heights (SBHs) and alters the polarity for the WSe2-Au contact, while the SOC chiefly reduces the hole SBH. In the absence of the SOC, the Pd contact has the smallest hole SBH. Dramatically, the Pt contact surpasses the Pd contact and becomes the p-type ohmic or quasi-ohmic contact with inclusion of the SOC. Therefore, p-type ohmic or quasi-ohmic contact exists in WSe2-metal interfaces. Our study provides a theoretical foundation for the selection of favorable metal electrodes in ML/BL WSe2 devices.

The electronic structure of quasi-free-standing germanene on monolayer MX (M = Ga, In; X = S, Se, Te).

For the first time by using the ab initio density functional theory, the stability and electronic structures of germanene on monolayer GaS, GaSe, GaTe and InSe have been investigated. Germanene preserves its buckled-honeycomb structure on all the studied substrates similar to the free-standing case. Moreover, germanene stays neutral and preserves its Dirac-cone-like band structure on monolayer GaTe and InSe. In these two cases, a bandgap of 0.14-0.16 eV opens at the Dirac point of germanene, while the effective masses remain as small as 0.05-0.06 times the free-electron mass. The estimated carrier mobility is up to 2.2 × 10(5) cm(2) V(-1) s(-1). These features show that monolayer GaTe and InSe are promising as substrates for germanene devices.

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.

Graphdiyne-metal contacts and graphdiyne transistors.

Graphdiyne was prepared on a metal surface, and the preparation of devices using it inevitably involves its contact with metals. Using density functional theory with dispersion correction, we systematically studied, for the first time, the interfacial properties of graphdiyne that is in contact with a series of metals (Al, Ag, Cu, Au, Ir, Pt, Ni, and Pd). Graphdiyne forms an n-type Ohmic or quasi-Ohmic contact with Al, Ag, and Cu, while it forms a Schottky contact with Pd, Au, Pt, Ni, and Ir (at the source/drain-channel interface), with high Schottky barrier heights of 0.21, 0.46 (n-type), 0.30, 0.41, and 0.46 (p-type) eV, respectively. A graphdiyne field effect transistor (FET) with Al electrodes was simulated using quantum transport calculations. This device exhibits an on-off ratio up to 10(4) and a very large on-state current of 1.3 × 10(4) mA mm(-1) in a 10 nm channel length. Thus, a new prospect has opened up for graphdiyne in high performance nanoscale devices.

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.

Tunable band gap and doping type in silicene by surface adsorption: towards tunneling transistors.

By using first-principles calculations, we predict that a sizable band gap can be opened at the Dirac point of silicene without degrading silicene's electronic properties with n-type doping by Cu, Ag, and Au adsorption, p-type doping by Ir adsorption, and neutral doping by Pt adsorption. A silicene p-i-n tunneling field effect transistor (TFET) model is designed by the adsorption of different transition metal atoms on different regions of silicene. Quantum transport simulations demonstrate that silicene TFETs have an on-off ratio of 10(3), a small sub-threshold swing of 77 mV dec(-1), and a large on-state current of over 1 mA µm(-1) under a supply voltage of about 1.7 V.

Interfacial properties of bilayer and trilayer graphene on metal substrates.

One popular approach to prepare graphene is to grow them on transition metal substrates via chemical vapor deposition. By using the density functional theory with dispersion correction, we systematically investigate for the first time the interfacial properties of bilayer (BLG) and trilayer graphene (TLG) on metal substrates. Three categories of interfacial structures are revealed. The adsorption of B(T)LG on Al, Ag, Cu, Au, and Pt substrates is a weak physisorption, but a band gap can be opened. The adsorption of B(T)LG on Ti, Ni, and Co substrates is a strong chemisorption, and a stacking-insensitive band gap is opened for the two uncontacted layers of TLG. The adsorption of B(T)LG on Pd substrate is a weaker chemisorption, with a band gap opened for the uncontacted layers. This fundamental study also helps for B(T)LG device study due to inevitable graphene/metal contact.

Intrinsic region length scaling of heavily doped carbon nanotube p-i-n junctions.

We investigated the dependence of the transport properties of heavily doped intratube single-walled carbon nanotube (SWCNT) p-i-n junctions on the length of the intrinsic region by using empirical self-consistent quantum transport simulations. When the length of the intrinsic region is scaled from a few angstroms to over 10 nanometers, the SWCNT p-i-n junction evolves from a tunneling diode with a large negative rectification and large negative differential resistance to one with a large positive rectification (like a conventional positive rectifying diode). The critical length of the intrinsic length is about 8.0 nm. Therefore, one can obtain nanoscale diodes of different performance types by changing the intrinsic region length.

Tunable and sizable band gap in silicene by surface adsorption.

Opening a sizable band gap without degrading its high carrier mobility is as vital for silicene as for graphene to its application as a high-performance field effect transistor (FET). Our density functional theory calculations predict that a band gap is opened in silicene by single-side adsorption of alkali atom as a result of sublattice or bond symmetry breaking. The band gap size is controllable by changing the adsorption coverage, with an impressive maximum band gap up to 0.50 eV. The ab initio quantum transport simulation of a bottom-gated FET based on a sodium-covered silicene reveals a transport gap, which is consistent with the band gap, and the resulting on/off current ratio is up to 10(8). Therefore, a way is paved for silicene as the channel of a high-performance FET.

Tunable bandgap in silicene and germanene.

By using ab initio calculations, we predict that a vertical electric field is able to open a band gap in semimetallic single-layer buckled silicene and germanene. The sizes of the band gap in both silicene and germanene increase linearly with the electric field strength. Ab initio quantum transport simulation of a dual-gated silicene field effect transistor confirms that the vertical electric field opens a transport gap, and a significant switching effect by an applied gate voltage is also observed. Therefore, biased single-layer silicene and germanene can work effectively at room temperature as field effect transistors.