Work Function Variation Research Articles

A crossbar architecture based system (CAS) as hydrogen gas sensing platform

The development of sensing technologies and miniaturization allows for the development of smart systems with elevated sensing performance. Silicon-based hydrogen sensors have received a lot of attention due to its electrical conductivity and the mechanical endurance. With this motivation, we have proposed a two-terminal silicon-based device in a crossbar architecture as a hydrogen gas sensing platform. In this work, we have adopted a multi-layer modeling approach to analyze the performance of the proposed system. Technology computer-aided design models have been used to capture device performance. A gas sensor model based on hydrogen adsorption on the Palladium surface and a crossbar model has been adopted to understand the Palladium work function variation with gas pressure and the performance of the proposed crossbar system respectively. We have shown the impact of parameters like interconnect resistance and array size on the whole system’s performance. Finally, a comprehensive analysis has been provided for the design rule of this architecture. A fabrication process to spur future experimental works has also been added. This work will provide computational insight into the performance of a crossbar hydrogen sensor system, optimized against some critical parameters.

Surface evolution of AlGaN nanowire decorated by cesium atoms: A first principle study

Surface decoration with cesium on the photocathode is an effective method to reduce surface barriers and promote electron emission. In this study, we investigated the changes in surface properties of AlGaN nanowire coated with Cs atoms using first-principle calculations. The N bridge site is the most stable site for a single atom deposition. As more Cs atoms are deposited on the surface, the average adsorption energy increases along with the weakened ionization of Cs adatoms. The Bader charge of surface Al and Ga atoms undertake significant changes in comparison with tiny alteration of N atoms, especially for Al atom with a decrease of 0.41 |e|/atom. The variation in surface work function reaches a maximum of 2.3 ∼ 2.5 eV at Cs coverage of 0.5 ∼ 0.75 ML, which can be attributed to the synergistic effect of dipole length and charge redistribution. The donor states underneath CBM induced by the orbital overlap of Al-p, Ga-p and Cs-d electrons accompanied by the downward band bending in the band structures. This work provides theoretical insight into the surface evolution of Cs-decorated AlGaN nanowires and offers guidance for the development of state-of-the-art nanostructured vacuum devices.

On the evaluation of field emission parameters of V2O5 and TiO2 nanostructure cathodes

The self-assembled V2O5 and TiO2 nanowires are prepared hydrothermally from vanadium (V) hydroxylamido complex and titanium oxide powder, respectively, and studied for their crystalline phase, morphology, and electron emission characteristics. V2O5 is shown to exhibit an orthorhombic phase with preferential growth of the (010) face along the [010] direction; wire size being diameter 100–400 nm, and length several micrometers. TiO2 nanowires depict a monoclinic β-phase with a typical diameter of ∼ 30 nm. Their bundles serve as potential cathodes giving electron emission following the Fowler–Nordheim (F-N) mechanism but from infinitely small areas with large field enhancement factors. In comparison, β-TiO2 provides better emission characteristics at similar operating parameters (e.g., low threshold voltage 250–400 V and current density 109−1013 A m−2). The unique properties (viz., tip geometry, roughness, and local field enhancement) of one-dimension (1D) nanowires make them prospective candidates for high-brightness electron sources and development of the display devices [1–7]. A simple procedure developed by the authors is applied successfully in actual evaluation of the field emission parameters from the current–voltage data. This involves F-N formulation with physical considerations like variation of work function, effective emission area, and field enhancement factor [31].

Design and analysis of Z shaped InGa0.5As0.5/Si tunnel FET using non-equilibrium Green’s function model for hydrogen gas sensing application

—In this paper, a high-k stacked gate Z shaped hetero-juncture TFET (Z-HTFET) is introduced as transducer sensor for the application of hydrogen gas detection. The positioning of stacked gate over the entire source region resulting Z shaped TFET exhibits vertical line tunneling mechanism between the source and the channel yielding higher ON state current (Id) as compared to conventional double gate (DG) TFET. Further, the combination of low band gap source of In0.5Ga0.5As and hetero-gate dielectric engineering helps to facilitate improved device current, steeper subthreshold slope and lower leakage current (Ileak) conduction. Here, palladium (Pd) and the high-k gate stack (HfO2/SiO2) is used as the sensing platform. The induced shift in work function of Pd gate electrode due to the dissociation and diffusion of hydrogen gas molecules into the catalytic gate metal is considered as the detection metric for calculating the sensitivity of the proposed TFET based gas sensor. The behavior of the hydrogen gas sensor is studied using numerical device simulator in terms of surface potential, electric field, transfer characteristics, transconductance, Id/Ileak ratio with variation in work-function and finally Id/Ileak sensitivity is measured. The sensor behavior for a wide range of temperature is also examined to explore the temperature stability of the device. The comparative performance analysis of Z-HTFET with sensitivity of 95.26% establishes the superiority of the device for hydrogen gas sensing as compared to some of the recently reported FET based sensors.

Compact Modeling of Process Variations in Nanosheet Complementary FET (CFET) and Circuit Performance Predictions

In this work, a semi-analytical compact model of random process fluctuations in nanosheet (NS) gate-all-around (GAA) complementary FET (CFET) is proposed, including work-function variation (WFV), line edge roughness (LER), and gate edge roughness (GER). Different from the conventional NS GAA FET, GER has a significantly different impact on NS GAA CFET, due to the additional p-type work-function (p-WF) liner for p-FET threshold voltage tuning as well as the common metal gate, and a negative correlation with p-WF thickness is introduced into GER model. The proposed model is embedded into Berkeley short-channel insulated-gate field-effect transistor model-common multi-gate (BSIM-CMG) to predict the device performance variability by HSPICE Monte Carlo (MC) simulations. Excellent agreement between stochastic TCAD and HSPICE MC simulations is demonstrated. The effect of process variations on the power-performance-area (PPA) of standard cells (SDCs) and ring oscillator (RO) circuit is predicted by the proposed model. Most of the process variations make a more than <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$-$</tex-math> </inline-formula> 10% to <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$+$</tex-math> </inline-formula> 20% change in power consumption in NOR2. WFV has the greatest impact on RO PPA, making a <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$-$</tex-math> </inline-formula> 10% to <inline-formula xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink"> <tex-math notation="LaTeX">$+$</tex-math> </inline-formula> 12.3% change in power consumption. The proposed model provides a helpful guideline for the random variation-aware CFET circuit design and related technology process development.

Design technique co-optimization approach to GAA FETs for inverter design at advanced technology node

Gate-all-around Nanosheet field-effect transistor (GAA-NSFET) is a potential replacement for the state-of-art FinFET devices at advanced technology nodes. In this article, the impact of process-induced variability such as gate work function variation (WFV) on NSFETs using 3D TCAD numerical device simulation is studied. The WFV of NSFETs and NWFETs using multiple stack channels are also analyzed. The fluctuation in the threshold voltage (σVTH) and on-current (σION) of NSFETs is mainly affected by the WFV of the metal gate. It is investigated that single and 3-stacked NSFET shows superior immunity to WFV compared to NWFET. Furthermore, a layout-based NSFET inverter design using the DTCO technique is followed and the advantages of the stacked NSFET in terms of delay, power dissipation and switching energy are also reported.

Degradation phenomena of quantum dot light-emitting diodes induced by high electric field

Quantum dots possess exceptional optoelectronic properties, such as narrow bandwidth, controllable wavelength, and compatibility with solution-based processing. However, for efficient and stable operation in electroluminescence mode, several issues require resolution. Particularly, as device dimensions decrease, a higher electric field may be applied through next-generation quantum dot light-emitting diode (QLED) devices, which could further degrade the device. In this study, we conduct a systematic analysis of the degradation phenomena of a QLED device induced by a high electric field, using scanning probe microscopy (SPM) and transmission electron microscopy (TEM). We apply a local high electric field to the surface of a QLED device using an atomic force microscopy (AFM) tip, and we investigate changes in morphology and work function in the Kelvin probe force microscopy mode. After the SPM experiments, we perform TEM measurements on the same degraded sample area affected by the electric field of the AFM tip. The results indicate that a QLED device could be mechanically degraded by a high electric field, and work function changes significantly in degraded areas. In addition, the TEM measurements reveal that In ions migrate from the indium tin oxide (ITO) bottom electrode to the top of the QLED device. The ITO bottom electrode also deforms significantly, which could induce work function variation. The systematic approach adopted in this study can provide a suitable methodology for investigating the degradation phenomena of various optoelectronic devices.

Theory for Heterogeneous Electron Transfer Kinetics on Nanocorrugated Atomic Stepped Metal Electrodes

We develop a novel mean-field theoretical approach for the outer-sphere heterogeneous electron transfer (OS-HET) rate constant at an atomically stepped nanocorrugated metal surface. Theory accounts for the contributions from the nature of the metal, local curvature of the nanocorrugated atomic step, the density of atomic steps and kinks, dipolar solvents, and the frontier molecular orbital of electroactive molecules. Our theoretical approach develops a novel model for the free energy of activation obtained using the alignment of the Fermi energy level in the metal with one of the frontier molecular orbitals of the electroactive species. The activation free energy is obtained as a product of a modified work function (WF) and the fractional electronic charge of activation for the alignment of levels. Metal surface local curvatures at atomic steps are modeled as a hyperbolic tangent functional with a random nanocorrugated step edge. The influence of step density and edge fluctuations (or kinks) on the activation free energy is included through the surface average mean curvature and the mean-square gradient dependent modified WF. The theoretical results highlight the step density-dependent nonmonotonic variation in WF, fractional electronic charge, and activation free energy. The increase in step density shifts the Fermi energy level toward LUMO and away from HOMO energy levels. This causes the reduced (for the LUMO) and enhanced (for the HOMO) activation free energy for ET kinetics compared to the basal plane. The dichotomy in the OS-HET kinetics at the atomically stepped metal results in anomalous enhancement and suppression for the LUMO and HOMO, respectively. The strong influence of kinks along the step edge on the HET rate constant is predicted up to 6 decades (compared to the basal surface of Pt metal). Finally, theory shows agreement with the reported experimental data of WF and exchange current density for single crystal Pt electrodes.

Engineering of Nanoscale Heterogeneous Transition Metal Dichalcogenide-Au Interfaces.

Engineering the transition metal dichalcogenide (TMD)-metal interface is critical for the development of two-dimensional semiconductor devices. By directly probing the electronic structures of WS2-Au and WSe2-Au interfaces with high spatial resolution, we delineate nanoscale heterogeneities in the composite systems that give rise to local Schottky barrier height modulations. Photoelectron spectroscopy reveals large variations (>100 meV) in TMD work function and binding energies for the occupied electronic states. Characterization of the composite systems with electron backscatter diffraction and scanning tunneling microscopy leads us to attribute these heterogeneities to differing crystallite orientations in the Au contact, suggesting an inherent role of the metal microstructure in contact formation. We then leverage our understanding to develop straightforward Au processing techniques to form TMD-Au interfaces with reduced heterogeneity. Our findings illustrate the sensitivity of TMDs' electronic properties to metal contact microstructure and the viability of tuning the interface through contact engineering.

AZO work function enhanced by oxygen plasma immersion ion implantation

The surface of aluminum-doped ZnO (AZO) films was modified using the oxygen plasma immersion ion implantation method, which is also called O-PIII. The modified AZO films were analyzed by an X-ray photoelectron spectroscopy system (XPS), X-ray diffraction (XRD), a UV–visible spectrophotometer, atomic force microscopy (AFM), and a Kelvin probe instrument (KP). The results showed that O-PIII modification can further enhance the work function (WF) of AZO based on oxygen plasma (O-ICP) treatment. The optical characteristics of AZO thin films are nearly entirely preserved, and the surface morphology is enhanced. The variation in WF was strongly linked to the surface stoichiometry. The reduction of oxygen vacancies should be attributed to the high WF. The WF of the modified AZO films decreased rapidly with exposure time in the air promptly following O-ICP and O-PIII modification. Nonetheless, the O-PIII treatment had a longer-lasting effect.

Mesoscopic 2D molecular self-assembly on an insulator

Two-dimensional (2D) nanostructures and nanomaterials offer potential for a wide range of technological applications in electronics, optoelectronics, data storage, sensing and catalysis. On-surface molecular self-assembly—where organic molecules act as building blocks and where surfaces play the role of supporting templates—allows for the bottom-up synthesis of such 2D systems with tuneable atomically precise morphologies and tailored electronic properties. These self-assembly protocols are well established on metal surfaces, but remain limited on electronically gapped substrates (insulators, semiconductors). The latter are useful for preventing electronic coupling (that is, hybridization between molecular assembly and underlying surface) and for avoiding quenching of optical processes, necessary for prospective electronic and optoelectronic applications. In particular, molecular self-assembly on surfaces other than weakly interacting metals can be challenging due to substrate reactivity, defects and inhomogeneities, resulting in intricate energy landscapes that limit the growth kinetically and hampers the synthesis of large-area defect-free 2D systems. Here, we demonstrate the self-assembly of a 2D, atomically thin organic molecular film on a model wide bandgap 2D insulator, single-layer hexagonal boron nitride (hBN) on Cu(111). The molecular film consists of flat, aromatic 9,10-di-cyano-anthracene (DCA) molecules. Our low-temperature scanning tunnelling microscopy and spectroscopy measurements revealed mesoscopic (>100 × 100 nm2), topographically homogeneous crystalline molecular domains resulting from flat molecular adsorption and noncovalent in-plane cyano-ring bonding, with electronically decoupled molecular orbitals (MOs) lying within the hBN electronic gap. These MOs exhibit an energy level spatial modulation (∼300 meV) that follows the moiré work function variation of hBN on Cu(111). These findings pave the way for large-area, atomically precise, highly crystalline 2D organic (and metal-organic) nanomaterials on electronically functional wide bandgap insulators.

Bulk-fin field-effect transistor-based capacitorless dynamic random-access memory and its immunity to the work-function variation effect

In this study, we developed a capacitorless dynamic random-access memory (DRAM) (1T-DRAM) device based on a junctionless (JL) bulk-fin field-effect transistor structure with excellent reliability and negligible variability against work-function variation (WFV). We investigated the variation in the transfer characteristics and memory performance of the memory cell owing to WFV. In particular, to investigate the WFV effect, we analyzed the transfer characteristics and memory performance of 200 samples using four metal-gate materials—TiN, MoN, TaN and WN. Consequently, we discovered that the WFV affected the transfer characteristics of the JL bulk-fin field-effect transistor. However, the proposed 1T-DRAM demonstrated that the sensing margin and retention time produced minimal effect owing to the adoption of a structure storing holes in the fin region. Consequently, the proposed 1T-DRAM exhibited strong WFV immunity and excellent reliability for memory applications.

Highly sensitive and selective sensing-performance of 2D Co-decorated phthalocyanine toward NH3, SO2, H2S and CO molecules

Developing excellent sensing-materials for detecting and monitoring toxic gases in the air is significant for environmental monitoring and industrial emission evaluation. Herein, the first-principles calculations were employed to systematically investigate the adsorption characteristics of twelve different gas molecules (NH3, NO, NO2, SO2, H2S, CO, CO2, CH4, H2O, H2, O2, N2) on the two-dimensional phthalocyanine (Pc) and Co decorated phthalocyanine (CoPc), the electronic properties of various adsorption systems and their sensing-mechanism were also elucidated. The results show that the toxic NH3, NO, NO2, SO2, H2S are chemically adsorbed on the pristine Pc surface, whereas the poor sensitivity of Pc monolayer makes it not suitable to be a sensing-material. By contrast, the CoPc monolayer exhibits the appropriate adsorption strength toward the six poisonous gases (NH3, NO, NO2, SO2, H2S, CO), which is detailedly explained by the analysis of charge transfer, charge density difference and density of states. Moreover, the CoPc monolayer possesses high selectivity to those six gases even if it is in a humid environment. The CoPc monolayer also has excellent sensitivity for those toxic gases due to the obvious variations of bandgap, magnetic moment or work function. Additionally, the recovery time of NH3, SO2, H2S and CO is estimated to be about 3.91 min, 0.02 s, 24.19 ns and 226.38 ns at room temperature, respectively. Consequently, the CoPc monolayer based gas sensor has a great potential application for the NH3, SO2, H2S and CO detection.

Contributions of Ti-xTa cold spray composite interface to in-vitro cell growth

Surface charge of biomaterials is one of the most influential parameters on regulating the complex processes of cell responses in tissue engineering. This study explores the contributions of x Ta ( x ​= ​5; 10; 30 in wt %) interface with the Ti as matrix on the in-vitro cell growth when such composites were produced through cold spray additive manufacturing. Preliminary results reveal that formation of intimate contact between deposited Ti and Ta splats provides meaningful differences in work function, results in an estimated surface potential variation around 50 ​mV, that ultimately influence cell growth. Increasing mass fraction of Ta in the chosen cold sprayed Ti- x Ta composites was beneficial to initial cell attachment and proliferation upon the surface. Electrochemical response of cold sprayed coatings indirectly proves that Ta may act as anode and Ti performs as cathode in the electrochemical cells with possible surface charge gradient that allow to design and adapt biomaterials surfaces to a specific application. Understanding the mechanism of cell growth upon the surface of cold sprayed Ti- x Ta composites will contribute to design of biomaterial surface for promising osseointegrity in biomedical applications. • Cold spray establishes a Ti/Ta electrolytic cell with work function variations in guiding cell performance.

Machine Learning-Assisted Device Modeling With Process Variations for Advanced Technology

Process variations (PV), including global variation (GV) and local variation (LV), have become one of the major issues in advanced technologies, which is crucial for circuit performance and yield. However, developing a mature and physics-based model is challenging and time-consuming. Thus, in this work, we propose a machine learning (ML) based method for device modeling with PV and implement the corresponding circuit simulation, which is demonstrated on advanced Nanosheet FETs (NSFET). Verified by TCAD simulations, the artificial neural network (ANN)-based ML algorithm enables to capture PV, e.g., dimension and work function variations (WFV), with high accuracy and improved efficiency. For GV, the ANN surrogated NSFET-based ring oscillator (RO) simulation results show that the larger width (Wsh) or height (Hsh) of the Nanosheet leads to the higher RO frequency and lower circuit delay. For LV, the respective impacts of grain size and WF on circuit performance can be distinguished. The proposed workflow, from ANN model training to circuit simulation based on the generated Verilog-A model, is fully automatic, promising to shorten the procedure of device modeling and accelerate the development of advanced technologies.

P-Type ohmic contact to MoS2via binary compound electrodes

Both n- and p-type ohmic contact to MoS2 can be obtained via different CuS surfaces, due to the weak metallicity and large work function variation of the CuS surfaces, and due to interface quasi-bonding between CuS and MoS2.

How far the chemistry of self-assembled monolayers on gold surfaces affects their work function?

Self-assembled monolayers composed of various long-chain aliphatic molecules and different tail functional groups have been synthesized on the Au(111) surface and characterized by Kelvin probe force microscopy and ultraviolet photoelectron spectroscopy. Carboxy, amino, thio and methyl terminal groups have been considered in the design of self-assembled monolayers with different aliphatic chain lengths (from C6 to C16). Work function measurements by Kelvin probe force microscopy have been carried out under a controlled and room atmosphere. Remarkably, a reduction of the relative humidity from 40% to 3% has induced a work function shift of up to 0.3 eV. As expected, the changes of the chain length of the aliphatic moiety and of the tail group have a significant impact on the tuning of the measured work function (3.90 eV for dodecanethiol versus 4.57 eV for mercaptohexadecylamine). Surprisingly, the change of the net dipole moment of the tail group (sign and amplitude) does not dominate the work function variations. In contrast, the change of the chain length and the possibility of the tail group to form a complex hydrogen bond network between molecules lead to significant modulations of the work function. In order to interpret these original findings, density functional theory models of equivalent self-assembled monolayers adsorbed on the Au(111) surface have been developed at an unprecedented level of description with large supercells including simultaneously 27 co-adsorbed molecules and weak van der Waals interactions between them. Such large systems have allowed the theoretical modeling of complex hydrogen bond networks between molecules when possible (carboxy tail group). The comparison between computed and measured work functions shows a striking agreement, thus allowing the disentanglement of the previously mentioned competing effects. This consistency between experiment and theory will help in designing the electronic properties of self-assembled monolayers in the context of molecular electronics and organic transistors.

Selective sensing of DNA/RNA nucleobases by metal-functionalized silicon nanowires: A DFT approach

Ultrasensitive chemical sensors based on silicon nanowires (SiNW) are optimal for detection of biological species, since they are fast and non-invasive, their fabrication is compatible with current semiconductor technology, and silicon is a biocompatible material. SiNW-based DNA sensors are well known, but there are few studies regarding the interaction of SiNWs with the single DNA/RNA nucleobases: Guanine (G), Cytosine (C), Adenine (A), Thymine (T), and Uracil (U). This work uses Density Functional Theory to study the interaction between the single nucleobases and SiNWs decorated with Cu, Ag and Au atoms, to determine their potential use as nucleobase detectors or carriers, or even to use nucleobase-functionalized SiNWs as sensing platform for other chemical species. Numerical results show remarkable changes of the nanowire's band gap upon adsorption of nucleobases. Likewise, the adsorption energies of the nucleobases on the functionalized SiNW follow the trend C > G > A > T > U. Cu-functionalized nanowires are suitable for the electrical detection of cytosine, while Au-functionalized nanowires may detect thymine and uracil. On the other hand, large variations of the nanowire work function were found when guanine and adenine are adsorbed on Cu-functionalized nanowires.

Detecting Common Explosive Molecules Using a Wavy Monolayer Arsenene: A Density Functional Theory Study

AbstractA wavy arsenene endowed with a thickness of single atom was adopted to detect various common explosive molecules by density functional theory (DFT) calculations. As expected, the monolayer arsenene has a remarkable distinguishing function to these explosives due to their unique electron mediation mechanisms via van der Waals heterogeneous adsorption behavior, in terms of the variation of work function. More importantly, a novel sensitive indicator S was put forward, being helpful to sense the explosives. This finding may not only broaden the development of electronic explosion‐proof sensitive device, but also enrich basic theoretical insights.

Impact of the Figures of Merit (FoMs) Definitions on the Variability in Nanowire TFET: NEGF Simulation Study

In this article, we investigate the effect of variability in p-type nanowire tunnel FET (TFET) using quantum mechanical transport simulations. The simulations have been carried out using the Nano Electronics Simulation Software (NESS) from the University of Glasgow. Random discrete dopants (RDDs) and work-function variations (WFV) have been investigated in the simulations. Our statistical simulations reveal that key figures of merit (FoMs) such as the current variability generally decrease as the gate voltage decreases, the threshold voltage variability increases as the threshold current increases, and the dependences of these FoM variabilities on criteria become stronger with the switch characteristic ameliorated. Furthermore, it is interesting to find that the band offset in heterostructure can more or less alleviate the current variability, especially around the OFF-state.