Junjie Shi

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.

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.

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.

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.

Tunable band gap in germanene by surface adsorption

Opening a sizable band gap in the zero-gap germanene without heavy loss of carrier mobility is a key issue for its application in nanoelectronic devices such as high-performance field effect transistors (FETs) operating at room temperature. Using the first-principles calculations, we find a band gap is opened at the Dirac point in germanene by single-side adsorption of alkali metal (AM) atoms. This band gap is tunable by varying the coverage and the species of AM atoms, ranging from 0.02 to 0.31 eV, and the maximum global band gap is 0.26 eV. Since the effective masses of electrons and holes in germanene near the Dirac point after surface adsorption (ranging from 0.005 to 0.106me) are small, the carrier mobility is expected not to degrade much. Therefore germanene is a potential candidate of effective FET channel operating at room temperature upon surface adsorption.

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 band gap in few-layer graphene by surface adsorption

There is a tunable band gap in ABC-stacked few-layer graphene (FLG) via applying a vertical electric field, but the operation of FLG-based field effect transistor (FET) requires two gates to create a band gap and tune channels conductance individually. Using first principle calculations, we propose an alternative scheme to open a band gap in ABC-stacked FLG namely via single-side adsorption. The band gap is generally proportional to the charge transfer density. The capability to open a band gap of metal adsorption decreases in this order: K/Al > Cu/Ag/Au > Pt. Moreover, we find that even the band gap of ABA-stacked FLG can be opened if the bond symmetry is broken. Finally, a single-gated FET based on Cu-adsorbed ABC-stacked trilayer graphene is simulated. A clear transmission gap is observed, which is comparable with the band gap. This renders metal-adsorbed FLG a promising channel in a single-gated FET device.

Silicene on substrates: A theoretical perspective*

Silicene, as the silicon analog of graphene, has been successfully fabricated by epitaxial growing on various substrates. Similar to free-standing graphene, free-standing silicene possesses a honeycomb structure and Dirac-cone-shaped energy band, resulting in many fascinating properties such as high carrier mobility, quantum spin Hall effect, quantum anomalous Hall effect, and quantum valley Hall effect. The maintenance of the honeycomb crystal structure and the Dirac cone of silicene is crucial for observation of its intrinsic properties. In this review, we systematically discuss the substrate effects on the atomic structure and electronic properties of silicene from a theoretical point of view, especially focusing on the changes of the Dirac cone.

Can a Black Phosphorus Schottky Barrier Transistor Be Good Enough

Experimental two-dimensional (2D) black phosphorus (BP) transistors typically appear in the form of Schottky barrier field effect transistors (SBFETs), but their performance limit remains open. We investigate the performance limit of monolayer BP SBFETs in the sub-10 nm scale by using ab initio quantum transport simulations. The devices with 2D graphene electrodes are apparently superior to those with bulk Ti electrodes due to their smaller and tunable Schottky barrier heights and the absence of metal induced gap states in the channels. With graphene electrodes, the performance limit of the sub-10 nm monolayer BP SBFETs outperforms the monolayer MoS2, carbon nanotube, and advanced silicon transistors and even can meet the requirements of both high performance and low power logic applications of the next decade in the latest International Technology Roadmap for Semiconductors. It appears that the ML BP SBFETs have the best intrinsic device performance among the reported sub-10 nm 2D material SBFETs.

Enhancement of TE polarized light extraction efficiency in nanoscale (AlN)m /(GaN)n (m>n) superlattice substitution for Al-rich AlGaN disorder alloy: ultra-thin GaN layer modulation

The problem of achieving high light extraction efficiency in Al-rich AlxGaN is of paramount importance for the realization of AlGaN-based deep ultraviolet (DUV) optoelectronic devices. To solve this problem, we investigate the microscopic mechanism of valence band inversion and light polarization, a crucial factor for enhancing light extraction efficiency, in Al-rich AlxGaN alloy using the Heyd–Scuseria–Ernzerhof hybrid functional, local-density approximation with 1/2 occupation, and the Perdew–Burke–Ernzerhof functional, in which the spin–orbit coupling effect is included. We find that the microscopic Ga-atom distribution can effectively modulate the valence band structure of Al-rich AlxGaN. Moreover, we prove that the valence band arrangement in the decreasing order of heavy hole, light hole, and crystal-field split-off hole can be realized by using nanoscale (AlN)m/(GaN)n (m>n) superlattice (SL) substituting for Al-rich AlxGaN disorder alloy as the active layer of optoelectronic devices due to the ultra-thin GaN layer modulation. The valence band maximum, i.e., the heavy hole band, has px- and py-like characteristics and is highly localized in the SL structure, which leads to the desired transverse electric (TE) polarized (E⊥c) light emission with improved light extraction efficiency in the DUV spectral region. Some important band-structure parameters and electron/hole effective masses are also given. The physical origin for the valence band inversion and TE polarization in (AlN)m/(GaN)n SL is analyzed in depth.