Zn Microbatteries Explore Ways for Integrations in Intelligent Systems.

As intelligent microsystems develop, many revolutionary applications, such as the swallowing surgeon proposed by Richard Feynman, are about to evolve. Nonetheless, integrable energy storage satisfying the demand for autonomous operations has emerged as a major obstacle to the deployment of intelligent microsystems. A reason for the lagging development of integrable batteries is the challenge of miniaturization through microfabrication procedures. Lithium batteries, generated by the most successful battery chemistry, are not stable in the air, thus creating major manufacturing challenges. Other cations (Na+ , Mg2+ , Al3+ , K+ ) are still in the early stages of development. In contrast, the superior stability of zinc batteries in the air brings high compatibility to microfabrication protocols and has already demonstrated excellent practicability in full-sized devices. To obtain energy-dense and high-power zinc microbatteries within square-millimeter or smaller footprints, sandwich, pillar, and Swiss-roll configurations are developed. Thin interdigital and fiber microbatteries find their applications being integrated into wearable devices and electronic skin. It is foreseeable that zinc microbatteries will find their way into highly integrated microsystems unlocking their full potential for autonomous operation. This review summarizes the material development, configuration innovation, and application-oriented integration of zinc microbatteries.

A computational study of electrical contacts to all-inorganic perovskite CsPbBr3.

All-inorganic halide perovskites are promising candidates for optoelectronic devices due to their excellent physicochemical properties and better thermal stability than their hybrid counterparts. The electrical contact to perovskite plays a crucial role in determining the device's performance. This paper investigated the contacts of two types of CsPbBr3surface to a series of metals (Pd, In, Pb, Zr, Ti, Zn, graphene, and Ti3C2) through first-principles calculations. On the PbBr2-terminated surface, all the studied metals form Schottky contacts with minimum barriers ranging from 0.63 to 0.97 eV. On the CsBr-terminated surface, Ti and Ti3C2forms n-type Ohmic contacts while others form Schottky contacts with minimum barriers ranging from 0.25 to 0.97 eV. Ti3C2, considering the small Schottky barrier, large tunneling barrier, and high electronic localization function, is found to be proper ohmic metal contacts with the CsBr-terminated surface. In addition, a -16.4% to 15.1% change in the size of the CsPbBr3band gap is found because of the interfacial interaction. The Fermi pinning factor of the CsPbBr3-metal contact is estimated via a modified method considering the gap change, and that of the PbBr2-terminated one is slightly larger than that of the CsBr-terminated one, indicating a more flexible Schottky barrier in the former through changing the metal work function. This work presents a comprehensive understanding of metal contacts to all-inorganic perovskite CsPbBr3and offers theoretical guidance for preparing high-performance inorganic perovskite photoelectric devices.

Schottky barrier heights in two-dimensional field-effect transistors: from theory to experiment.

Over the past decade, two-dimensional semiconductors (2DSCs) have aroused wide interest due to their extraordinary electronic, magnetic, optical, mechanical, and thermal properties, which hold potential in electronic, optoelectronic, thermoelectric applications, and so forth. The field-effect transistor (FET), a semiconductor gated with at least three terminals, is pervasively exploited as the device geometry for these applications. For lack of effective and stable substitutional doping techniques, direct metal contact is often used in 2DSC FETs to inject carriers. A Schottky barrier (SB) generally exists in the metal-2DSC junction, which significantly affects and even dominates the performance of most 2DSC FETs. Therefore, low SB or Ohmic contact is highly preferred for approaching the intrinsic characteristics of the 2DSC channel. In this review, we systematically introduce the recent progress made in theoretical prediction of the SB height (SBH) in the 2DSC FETs and the efforts made both in theory and experiments to achieve low SB contacts. From the comparison between the theoretical and experimentally observed SBHs, the emerging first-principles quantum transport simulation turns out to be the most powerful theoretical tool to calculate the SBH of a 2DSC FET. Finally, we conclude this review from the viewpoints of state-of-the-art electrode designs for 2DSC FETs.

Gate-tunable high magnetoresistance in monolayer Fe3GeTe2 spin valves.

Ferromagnetic order in two-dimensional (2D) van der Waals crystals has been attracting much attention recently. Remarkably, room temperature metallic ferromagnetism is realized in 2D Fe3GeTe2. Here we design a monolayer (ML) Fe3GeTe2 spin-valve device by attaching two ends to ferromagnetic electrodes and applying a magnetic field to these ferromagnetic electrodes. We investigate the spin-involved transport characteristics of such a spin valve by using ab initio quantum transport simulation. A high magnetoresistance of ∼390% is obtained and significantly increased to 450-510% after the gates are introduced. The magnetoresistance of the ML Fe3GeTe2 spin valve is insensitive to the strain modulation. Our study provides a potential option for magnetic storage applications and will motivate further studies in spintronics based on this class of materials.

Metallic MoN Layer and its Application as Anode for Lithium-ion Batteries.

Recently, two-dimensional (2D) metallic MoN was manufactured successfully in experiment, while its intrinsic properties remain to be explored theoretically in depth. The intrinsic properties of MoN monolayer are investigated by first-principles calculations. Distinct geometric properties of the outmost Mo and N surfaces are discovered. We predict an extremely high work function of 6.3 eV of the N surface, which indicates great value of the 2D MoN for application in the semiconductor industry. We further explore the potential of 2D MoN as anode material for lithium-ion batteries. It is found that adsorption energy of the single Li atom on MoN surface can be as low as - 4.04 eV. The small diffusion barriers (0.41 eV) and high theoretical maximum capacity (406 mAh∙g-1 with the inclusion of multilayer adsorption) all imply the outstanding lithium-ion batteries performance by 2D MoN.

Electronic properties of layered phosphorus heterostructures.

Two-dimensional (2D) layered phosphorus possesses multiple structural phases with different properties. By using ab initio approaches, the electronic properties of vertical heterostructured compounds of different structural phases of layered phosphorus have been studied. Both type-I (symmetric) and type-II (staggered) band alignments have been realized in the van der Waals heterostructures. Through appropriate doping, the type-II band alignment can be further tuned to type-III (broken). The multiple types of band alignment suggest great potential of phase manipulated 2D phosphorus for next-generation novel electronics.

Interfacial properties of borophene contacts with two-dimensional semiconductors.

The interfacial properties of ß12 phase borophene contacts with other common two-dimensional materials (transition-metal dichalcogenides, group IV-enes and group V-enes) have been systematically studied using a density functional theory (DFT) method. The zero tunneling barrier is found for all of the investigated ß12 phase borophene contacts except for the case of ß12 borophene/graphene. The chemically reactive properties and high work function (4.9 eV) of the stable ß12 borophene lead to the formation of Ohmic contacts with silicene, germanene, stanene, black phosphorene, arsenene and antimonene. The advantage of the zero tunnel barrier remains when changing the borophene from the ß12 phase to the Δ phase. Therefore, a high carrier injection rate is expected in these borophene contacts. Our study provides guidance on borophene for future two dimensional materials based device designs.

Does the Dirac cone of germanene exist on metal substrates?

Germanene, a germanium analogue of graphene and silicene, has been synthesized on metal substrates. It is predicted that the intrinsic germanene has a Dirac cone in its band structure, just like graphene and silicene. Using first-principles calculations, we investigate the geometrical structures and electronic properties of germanene on the Ag, Au, Cu, Al, Pt and Ir substrates. The Dirac cone of germanene is destroyed on the Al, Pt and Ir substrates but preserved on the Ag and Au substrates with a slight band hybridization. The upper part of the Dirac cone is destroyed for germanene on the Cu substrate while the lower part remains preserved. By contrast, the Dirac cone is always destroyed for silicene on these metal substrates because of a strong band hybridization. Our study suggests that it is possible to extract the intrinsic properties of germanene on the Ag and Au substrates although it appears impossible for silicene on these two substrates.

Magnetoresistance in Co/2D MoS2/Co and Ni/2D MoS2/Ni junctions.

Semiconducting single-layer (SL) and few-layer MoS2 have a flat surface, free of dangling bonds. Using density functional theory coupled with non-equilibrium Green's function method, we investigate the spin-polarized transport properties of Co/2D MoS2/Co and Ni/2D MoS2/Ni junctions with MoS2 layer numbers of N = 1, 3, and 5. Well-defined interfaces are formed between MoS2 and metal electrodes. The junctions with a SL MoS2 spacer are almost metallic owing to the strong coupling between MoS2 and the ferromagnets, while those are tunneling with a few layer MoS2 spacer. Both large magnetoresistance and tunneling magnetoresistance are found when fcc or hcp Co is used as an electrode. Therefore, flat single- and few-layer MoS2 can serve as an effective nonmagnetic spacer in a magnetoresistance or tunneling magnetoresistance device with a well-defined interface.

Asymmetric conducting route and potential redistribution determine the polarization-dependent conductivity in layered ferroelectrics.

Precise control of the conductivity of layered ferroelectric semiconductors is required to make these materials suitable for advanced transistor, memory and logic circuits. Although proof-of-principle devices based on layered ferroelectrics have been demonstrated, it remains unclear how the polarization inversion induces conductivity changes. Therefore, function design and performance optimization remain cumbersome. Here we combine ab initio calculations with transport experiments to unveil the mechanism underlying the polarization-dependent conductivity in ferroelectric channel field-effect transistors. We find that the built-in electric field gives rise to an asymmetric conducting route formed by the hidden Stark effect and competes with the potential redistribution caused by the external field of the gate. Furthermore, leveraging our mechanistic findings, we control the conductivity threshold in α-In2Se3 ferroelectric channel field-effect transistors. We demonstrate logic-in-memory functionality through the implementation of electrically self-switchable primary (AND, OR) and composite (XOR, NOR, NAND) logic gates. Our work provides mechanistic insights into conductivity modulation in a broad class of layered ferroelectrics, providing foundations for their application in logic and memory electronics.

Sub-5 nm Ultrathin In2O3 Transistors for High-Performance and Low-Power Electronic Applications.

Ultrathin oxide semiconductors are promising candidates for back-end-of-line (BEOL) compatible transistors and monolithic three-dimensional integration. Experimentally, ultrathin indium oxide (In2O3) field-effect transistors (FETs) with thicknesses down to 0.4 nm exhibit an extremely high drain current (104 µA/µm) and transconductance (4000 µS/µm). Here, we employ ab initio quantum transport simulation to investigate the performance limit of sub-5 nm gate length (Lg) ultrathin In2O3 FETs. Based on the International Technology Roadmap for Semiconductors (ITRS) criteria for high-performance (HP) devices, the scaling limit of ultrathin In2O3 FETs can reach 2 nm in terms of on-state current, delay time, and power dissipation. The wide bandgap nature of ultrathin In2O3 (3.0 eV) renders it a suitable candidate for ITRS low-power (LP) electronics with Lg down to 3 nm. Notably, both the HP and LP ultrathin In2O3 FETs exhibit superior energy-delay products as compared to those of other common 2D semiconductors such as monolayer MoS2 and MoTe2. These findings unveil the potential of ultrathin In2O3 in HP and LP nanoelectronic device applications.

Performance Limit of Ultrathin GaAs Transistors.

High-electron-mobility group III-V compounds have been regarded as a promising successor to silicon in next-generation field-effect transistors (FETs). Gallium arsenide (GaAs) is an outstanding member of the III-V family due to its advantage of both good n- and p-type device performance. Monolayer (ML) GaAs is the limit form of ultrathin GaAs. Here, a hydrogenated ML GaAs (GaAsH2) FET is simulated by ab initio quantum-transport methods. The n- and p-type ML GaAsH2 metal-oxide-semiconductor FETs (MOSFETs) can well satisfy the on-state current, delay time, power dissipation, and energy-delay product requirements of the International Technology Roadmap for Semiconductors until the gate length is scaled down to 3/4 and 3/5 nm for the high-performance/low-power applications, respectively. Therefore, ultrathin GaAs is a prominent channel candidate for devices in the post-Moore era. The p-type ML GaAsH2 MOSFETs with a 2% uniaxially compressive strain and the unstrained n-type counterparts have symmetrical performance for the high-performance application, making ultrathin GaAs applicable for complementary MOS integrated circuits.

Armchair Janus MoSSe Nanoribbon with Spontaneous Curling: A First-Principles Study.

Based on density functional theory, we theoretically investigate the electronic structures of free-standing armchair Janus MoSSe nanoribbons (A-MoSSeNR) with width up to 25.5 nm. The equilibrium structures of nanoribbons with spontaneous curling are obtained by energy minimization in molecular dynamics (MD). The curvature is 0.178 nm-1 regardless of nanoribbon width. Both finite element method and analytical solution based on continuum theory provide qualitatively consistent results for the curling behavior, reflecting that relaxation of intrinsic strain induced by the atomic asymmetry acts as the driving force. The non-edge bandgap of curled A-MoSSeNR reduces faster with the increase of width compared with planar nanoribbons. It can be observed that the real-space wave function at the non-edge VBM is localized in the central region of the curled nanoribbon. When the curvature is larger than 1.0 nm-1, both edge bandgap and non-edge bandgap shrink with the further increase of curvature. Moreover, we explore the spontaneous curling and consequent sewing process of nanoribbon to form nanotube (Z-MoSSeNT) by MD simulations. The spontaneously formed Z-MoSSeNT with 5.6 nm radius possesses the lowest energy. When radius is smaller than 0.9 nm, the bandgap of Z-MoSSeNT drops rapidly as the radius decreases. We expect the theoretical results can help build the foundation for novel nanoscale devices based on Janus TMD nanoribbons.

Phase transition and topological transistors based on monolayer Na3Bi nanoribbons.

Recently, a topological-to-trivial insulator quantum-phase transition induced by an electric field has been experimentally reported in monolayer (ML) and bilayer (BL) Na3Bi. A narrow ML/BL Na3Bi nanoribbon is necessary to fabricate a high-performance topological transistor. By using the density functional theory method, we found that wider ML Na3Bi nanoribbons (>7 nm) are topological insulators, featured by insulating bulk states and dissipationless metallic edge states. However, a bandgap is opened for extremely narrow ML Na3Bi nanoribbons (<4 nm) due to the quantum confinement effect, and its size increases with the decrease in width. In the topological insulating ML Na3Bi nanoribbons, a bandgap is opened in the metallic edge states under an external displacement electric field, with strength (∼1.0 V Å-1) much smaller than the reopened displacement electric field in ML Na3Bi (3 V Å-1). An ultrashort ML Na3Bi zigzag nanoribbon topological transistor switched by the electrical field was calculated using first-principles quantum transport simulation. It shows an on/off current/conductance ratio of 4-71 and a large on-state current of 1090 µA µm-1. Therefore, a proof of the concept of topological transistors is presented.

Improvement of alkali metal ion batteries via interlayer engineering of anodes: from graphite to graphene.

Interlayer engineering of graphite anodes in alkali metal ion (M = Li, Na, and K) batteries is carried out based on the first-principles calculations. By increasing the interlayer spacing of graphite, the specific capacity of Li or Na does not increase while that of K increases continuously (from 279 mA h g-1 at the equilibrium interlayer spacing to 1396 mA h g-1 at the interlayer spacing of 20.0 Å). As the interlayer spacing increases, the electrostatic potential of graphite becomes smoother, and the ability to buffer the electrostatic potential fluctuation becomes poorer in M ions. These two effects jointly lead to minima of the diffusion barrier of M ions on graphite (0.01-0.05 eV), instead of strictly monotonous declines with the increasing interlayer spacing. To perform the interlayer engineering of anode candidates more efficiently, a set of high-throughput programs has been developed and can be easily applied to other systems. Our research has guiding significance for achieving the optimal effect in interlayer engineering experimentally.

High-performance sub-10 nm monolayer Bi2O2Se transistors.

A successful two-dimensional (2D) semiconductor successor of silicon for high-performance logic in the post-silicon era should have both excellent performance and air stability. However, air-stable 2D semiconductors with high performance were quite elusive until the air-stable Bi2O2Se with high electron mobility was fabricated very recently (J. Wu, H. Yuan, M. Meng, C. Chen, Y. Sun, Z. Chen, W. Dang, C. Tan, Y. Liu, J. Yin, Y. Zhou, S. Huang, H. Q. Xu, Y. Cui, H. Y. Hwang, Z. Liu, Y. Chen, B. Yan and H. Peng, Nat. Nanotechnol., 2017, 12, 530). Herein, we predict the performance limit of the monolayer (ML) Bi2O2Se metal oxide semiconductor field-effect transistors (MOSFETs) by using ab initio quantum transport simulation at the sub-10 nm gate length. The on-current, delay time, and power-delay product of the optimized n- and p-type ML Bi2O2Se MOSFETs can reach or nearly reach the high performance requirements of the International Technology Roadmap for Semiconductors (ITRS) until the gate lengths are scaled down to 2 and 3 nm, respectively. The large on-currents of the n- and p-type ML Bi2O2Se MOSFETs are attributed to either the large effective carrier velocity (n-type) or the large density of states near the valence band maximum and special shape of the band structure (p-type). A new avenue is thus opened for the continuation of Moore's law down to 2-3 nm by utilizing ML Bi2O2Se as the channel.

High n-type and p-type thermoelectric performance of two-dimensional SiTe at high temperature.

From a device perspective, achieving great merits for both n- and p-type thermoelectric systems is particularly desirable. By first-principles calculations, electronic, phonon, and thermoelectric transport properties of 2D SiTe with three different structural phases are investigated, which are quadruple layer (QL), black-phosphorene-like (α-SiTe) and blue-phosphorene-like (ß-SiTe), respectively. Of these three structure phases, ß-SiTe possesses the best thermoelectric properties. This is because the DOS peak near the valence band results in a high Seebeck coefficient, further leading to a high power factor. We also demonstrate that strong phonon scattering heavily influences the lattice thermal conductivity K l of ß-SiTe. With the combination of high power factor and low K l, the ZT max value of ß-SiTe reaches 0.95 at T = 1300 K for both n- and p-type doped systems. Therefore, 2D ß-SiTe is a promising candidate for future high-temperature solid-state thermoelectric generators with a balanced performance of the n- and p-legs.

Many-Body Effect and Device Performance Limit of Monolayer InSe.

Due to a higher environmental stability than few-layer black phosphorus and a higher carrier mobility than few-layer dichalcogenides, two-dimensional (2D) semiconductor InSe has become quite a promising channel material for the next-generation field-effect transistors (FETs). Here, we provide the investigation of the many-body effect and transistor performance scaling of monolayer (ML) InSe based on ab initio GW-Bethe-Salpeter equation approaches and quantum transport simulations, respectively. The fundamental band gap of ML InSe is indirect and 2.60 eV. The optical band gap of ML InSe is 2.50 eV for the in-plane polarized light, with the corresponding exciton binding energy of 0.58 eV. The ML InSe metal oxide semiconductor FETs (MOSFETs) show excellent performances with reduced short-channel effects. The on-current, delay time, and dynamic power indicator of the optimized n- and p-type ML InSe MOSFETs can satisfy the high-performance and low-power requirements of the International Technology Roadmap for Semiconductors 2013 both down to 3-5 nm gate length in the ballistic limit. Therefore, a new avenue is opened to continue Moore's law down to 3 nm by utilizing 2D InSe.

Closing the bandgap for III-V nitrides toward mid-infrared and THz applications.

A theoretical study of InNBi alloy by using density functional theory is presented. The results show non-linear dependence of the lattice parameters and bulk modulus on Bi composition. The formation energy and thermodynamic stability analysis indicate that the InNBi alloy possesses a stable phase over a wide range of intermediate compositions at a normal growth temperature. The bandgap of InNBi alloy in Wurtzite (WZ) phase closes for Bi composition higher than 1.5625% while that in zinc-blende (ZB) phase decreases significantly at around 356 meV/%Bi. The Bi centered ZB InNBi alloy presents a change from a direct bandgap to an indirect bandgap up to 1.5625% Bi and then an oscillates between indirect bandgap and semi-metallic for 1.5625% to 25% Bi and finally to metallic for higher Bi compositions. For the same Bi composition, its presence in cluster or uniform distribution has a salient effect on band structures and can convert between direct and indirect bandgap or open the bandgap from the metallic gap. These interesting electronic properties enable III-nitride closing the bandgap and make this material a good candidate for future photonic device applications in the mid-infrared to THz energy regime.