Qihang Liu

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.

Switching a Normal Insulator into a Topological Insulator via Electric Field with Application to Phosphorene

Phosphorene is a novel two-dimensional material that can be isolated through mechanical exfoliation from layered black phosphorus, but unlike graphene and silicene, monolayer phosphorene has a large band gap. It was thus unsuspected to exhibit band inversion and the ensuing topological insulator behavior. It has recently attracted interest because of its proposed application as field effect transistors. Using first-principles calculations with applied perpendicular electric field F we predict a continuous transition from the normal insulator to a topological insulator and eventually to a metal as a function of F. The continuous tuning of topological behavior with electric field would lead to spin-separated, gapless edge states, i.e., quantum spins Hall effect. This finding opens the possibility of converting normal insulating materials into topological ones via electric field, and making a multi-functional field effect topological transistor that could manipulate simultaneously both spins and charge carrier.

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 108. Therefore, a way is paved for silicene as the channel of a high-performance FET.

Hidden spin polarization in inversion-symmetric bulk crystals

Spin polarization due to spin–orbit coupling requires broken inversion symmetry. Now, calculations show that the effect arises from local site-asymmetry rather than global space-group asymmetry, and that a hitherto overlooked form of spin polarization should also exist in centrosymmetric structures.

Sub-10 nm Gate Length Graphene Transistors: Operating at Terahertz Frequencies with Current Saturation

Radio-frequency application of graphene transistors is attracting much recent attention due to the high carrier mobility of graphene. The measured intrinsic cut-off frequency (fT) of graphene transistor generally increases with the reduced gate length (Lgate) till Lgate = 40 nm, and the maximum measured fT has reached 300 GHz. Using ab initio quantum transport simulation, we reveal for the first time that fT of a graphene transistor still increases with the reduced Lgate when Lgate scales down to a few nm and reaches astonishing a few tens of THz. We observe a clear drain current saturation when a band gap is opened in graphene, with the maximum intrinsic voltage gain increased by a factor of 20. Our simulation strongly suggests it is possible to design a graphene transistor with an extraordinary high fT and drain current saturation by continuously shortening Lgate and opening a band gap.

HALF-METALLIC SILICENE AND GERMANENE NANORIBBONS: TOWARDS HIGH-PERFORMANCE SPINTRONICS DEVICE

By using first-principles calculations, we predict that an in-plane homogenous electrical field can induce half-metallicity in hydrogen-terminated zigzag silicene and germanene nanoribbons (ZSiNRs and ZGeNRs). A dual-gated finite ZSiNR device reveals a nearly perfect spin-filter efficiency (SFE) of up to 99% while a quadruple-gated finite ZSiNR device serves as an effective spin field effect transistor (FET) with an on/off current ratio of over 100 from ab initio quantum transport simulation. This discovery opens up novel prospect of silicene and germanene in spintronics.

All‐Metallic Vertical Transistors Based on Stacked Dirac Materials

It is an ongoing 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.

Tunable Rashba Effect in Two-Dimensional LaOBiS2 Films: Ultrathin Candidates for Spin Field Effect Transistors

Rashba spin splitting is a two-dimensional (2D) relativistic effect closely related to spintronics. However, so far there is no pristine 2D material to exhibit enough Rashba splitting for the fabrication of ultrathin spintronic devices, such as spin field effect transistors (SFET). On the basis of first-principles calculations, we predict that the stable 2D LaOBiS2 with only 1 nm of thickness can produce remarkable Rashba spin splitting with a magnitude of 100 meV. Because the medium La2O2 layer produces a strong polar field and acts as a blocking barrier, two counter-helical Rashba spin polarizations are localized at different BiS2 layers. The Rashba parameter can be effectively tuned by the intrinsic strain, while the bandgap and the helical direction of spin states sensitively depends on the external electric field. We propose an advanced Datta-Das SFET model that consists of dual gates and 2D LaOBiS2 channels by selecting different Rashba states to achieve the on-off switch via electric fields.

Predicted Realization of Cubic Dirac Fermion in Quasi-One-Dimensional Transition-Metal Monochalcogenides

We show that the previously predicted “cubic Dirac fermion,” composed of six conventional Weyl fermions including three with left-handed and three with right-handed chirality, is realized in a specific, stable solid state system that has been made years ago, but was not appreciated as a “cubically dispersed Dirac semimetal” (CDSM). We identify the crystal symmetry constraints and find the space group P63=m as one of the two that can support a CDSM, of which the characteristic band crossing has linear dispersion along the principle axis but cubic dispersion in the plane perpendicular to it. We then conduct a material search using density functional theory, identifying a group of quasi-one-dimensional molybdenum monochalcogenide compounds AðMoXÞ3 (AI 1⁄4 Na, K, Rb, In, Tl; XVI 1⁄4 S, Se, Te) as ideal CDSM candidates. Studying the stability of the AðMoXÞ3 family reveals a few candidates such as RbðMoTeÞ3 and TlðMoTeÞ3 that are predicted to be resilient to Peierls distortion, thus retaining the metallic character. Furthermore, the combination of one dimensionality and metallic nature in this family provides a platform for unusual optical signature—polarization-dependent metallic vs insulating response.

Transforming Common III–V and II–VI Semiconductor Compounds into Topological Heterostructures: The Case of CdTe/InSb Superlattices

Currently known topological insulators (TIs) are limited to narrow gap compounds incorporating heavy elements, thus severely limiting the material pool available for such applications. We show via first-principle calculations how a heterovalent superlattice made of common semiconductor building blocks can transform its non-TI components into a topological nanostructure, illustrated by III-V/II-VI superlattice InSb/CdTe. The heterovalent nature of such interfaces sets up, in the absence of interfacial atomic exchange, a natural internal electric field that along with the quantum confinement leads to band inversion, transforming these semiconductors into a topological phase while also forming a giant Rashba spin splitting. We reveal the relationship between the interfacial stability and the topological transition, finding a window of opportunity where both conditions can be optimized. Once a critical InSb layer thickness above ~ 1.5 nm is reached, both [111] and [100] superlattices have a relative energy of 5-14 meV/A2 higher than that of the atomically exchanged interface and an excitation gap up to ~150 meV, affording room-temperature quantum spin Hall effect in semiconductor superlattices. The understanding gained from this study could significantly broaden the current, rather restricted repertoire of functionalities available from individual compounds by creating next-generation super-structured functional materials.