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DOE OSTI2024

Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation

Abstract Nonequilibrium dynamics governed by electron–phonon ( e -ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport equation (rt-BTE) with collision processes computed from first principles can describe the coupled dynamics of electrons and atomic vibrations (phonons). Yet, a bottleneck of these simulations is the calculation of e –ph scattering integrals on dense momentum grids at each time step. Here we show a data-driven approach based on dynamic mode decomposition (DMD) that can accelerate the time propagation of the rt-BTE and identify dominant electronic processes. We apply this approach to two case studies, high-field charge transport and ultrafast excited electron relaxation. In both cases, simulating only a short time window of ~10% of the dynamics suffices to predict the dynamics from initial excitation to steady state using DMD extrapolation. Analysis of the momentum-space modes extracted from DMD sheds light on the microscopic mechanisms governing electron relaxation to a steady state or equilibrium. The combination of accuracy and efficiency makes our DMD-based method a valuable tool for investigating ultrafast dynamics in a wide range of materials.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Virtualizing Industrial Control Networks for Cyber Resilience Experiments

Industrial control systems (ICS) networks are undergoing constant shifts to accommodate new security measures. It is challenging to test varying network configurations and security tools with physical systems as they typically include large, expensive equipment. Not only this, but researchers often do not have access to this type of equipment for development of new security tools and techniques. As a solution to these issues, this work presents a set of tools for utilizing GNS3 and Docker as a virtual ICS network. Additionally, the virtual network can be attached to physical devices including network switches, hardware simulations, and intelligent electronic devices (IEDs). Two case studies showcase a relatively complex automatically generated network and an attack on a simple ICS network with an example mitigation.

42 ENGINEERING↗

DOE OSTI2024

Significantly Promoting the Thermal Conductivity and Machinability of Negative Thermal Expansion Alloy via In Situ Precipitation of Copper Networks

Rapid advancements in electronic devices yield an urgent demand for high-performance electronic packaging materials with high thermal conductivity, low thermal expansion, and great mechanical properties. However, it is a great challenge for current design philosophies to fulfill all the requirements simultaneously. Here, an effective strategy is proposed for significantly promoting the thermal conductivity and machinability of negative thermal expansion alloy (Zr,Nb)Fe 2 through eutectic precipitation of copper networks. The eutectic dual-phase alloy exhibits an isotropic chips-matched thermal expansion coefficient and a thermal conductivity enhancement exceeding 200% compared with (Zr,Nb)Fe 2 , along with an ultimate compressive strength of 550 MPa. The addition of copper reorganizes the composition of (Zr,Nb)Fe 2 , which smooths the magnetic transition and shifts it toward higher temperature, resulting in linear low thermal expansion in a wide temperature range. The highly fine eutectic copper lamellae construct high thermal conductivity networks within (Zr,Nb)Fe 2 , serving as highways for heat transfer electrons and phonons. The in situ forming of eutectic copper lamellae also facilitates the mechanical properties by enhancing interfacial bonding and bearing additional stress after yielding of (Zr,Nb)Fe 2 . This work provides a novel strategy for promoting thermal conductivity and mechanical properties of negative thermal expansion alloys via eutectic precipitation of copper networks.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Characterizing Plug Load Energy Use and Savings Potential in Army Buildings

The Assistant Secretary of the Army (Installations, Energy and Environment) tasked the Pacific Northwest National Laboratory to examine plug loads in typical Army buildings. Plug loads (also known as miscellaneous electric loads (MELs)) represent the electricity used by appliances and devices that are plugged in or hardwired and serve functions outside of a building’s core end uses. Common plug loads include computers, printers, copiers, networking devices, refrigerators, and vending machines. They also include personal electronic devices such as televisions, smart phones, tablets, and gaming systems. Examples of hardwired MELs include elevators, air compressors, and fire and security systems. The findings from this study confirm that significant energy is consumed within Army buildings by plug load devices and hardwired MEL equipment. A number of opportunities are identified for reducing unnecessary energy use that could save the Army over $5 million per year when broadly applied. Army regulations clearly spell out expectations for the purchase and operation of information technology equipment (computers, laptops, monitors, printers, and multi-function devices). However, the policies regarding the shutdown or activation of sleep and other lower power modes after 30 minutes of inactivity (15 minutes for monitors) do not appear to be consistently followed. There are many effective approaches and pathways for impacting change as it relates to improving awareness, implementing measures, and adjusting behaviors to identify and reduce plug load energy use. The Army should prioritize and consider deploying all of these to better understand and manage plug load equipment to save energy and enhance resilience across their facilities. Engaging the building occupants who use these devices daily via outreach and education should be a strong component of the strategy. The focus should be on reducing waste without sacrificing productivity or the benefits that many of these devices provide. Continued evaluation of plug loads beyond that performed here is important to gather lessons from additional building and equipment types, and to stay aware of evolving device technology and management options. This will highlight additional needs for policies, best practices, control technologies, and education of personnel to achieve real reductions in energy waste from plug load equipment. It is recommended that this study may serve as the foundation for a broader and sustained focus on plug loads and MELs, towards simultaneously enhancing the productivity, readiness, and resilience of the Army while reducing energy use and demand, and freeing up resources to better support the mission.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Significant improvement of conversion efficiency by passivation of low-angle grain boundaries in flexible low-cost single-crystal-like GaAs thin-film solar cells directly deposited on metal tape

We develop an easily implementable yet effective process to achieve high power conversion efficiency in newly-developed flexible single-crystal-like GaAs thin-film photovoltaic solar cells on cheap metal tape. We study various techniques on the fabricated devices to passivate the defect states associated with dangling bonds at low-angle grain boundaries (LA-GBs) existing in the single-crystal-like GaAs material. We report that sulfur by trioctylphosphine sulfide (TOP:S) solution treatment can partially but effectively passivate the defect states at the LA-GBs to increase all the solar cell performance parameters of open-circuit voltage VOC (33.2%), short-circuit current JSC (19.5%), and fill factor FF (25.8%), resulting in the improvement of the power conversion efficiency more than double. The material and device characterizations and numerical modeling are performed to propose a mechanism, also suggesting that the power conversion efficiency higher than 20%, which is an important target milestone in emerging solar cell technologies, can be achieved. This work presents the first effective passivation of the bulk defects in GaAs at the device level and can also offer a solution for other photonic and electronic devices using non-single-crystalline GaAs films for flexible electronics.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Controlling structure and interfacial interaction of monolayer TaSe2 on bilayer graphene

Abstract Tunability of interfacial effects between two-dimensional (2D) crystals is crucial not only for understanding the intrinsic properties of each system, but also for designing electronic devices based on ultra-thin heterostructures. A prerequisite of such heterostructure engineering is the availability of 2D crystals with different degrees of interfacial interactions. In this work, we report a controlled epitaxial growth of monolayer TaSe 2 with different structural phases, 1 H and 1 T , on a bilayer graphene (BLG) substrate using molecular beam epitaxy, and its impact on the electronic properties of the heterostructures using angle-resolved photoemission spectroscopy. 1 H -TaSe 2 exhibits significant charge transfer and band hybridization at the interface, whereas 1 T -TaSe 2 shows weak interactions with the substrate. The distinct interfacial interactions are attributed to the dual effects from the differences of the work functions as well as the relative interlayer distance between TaSe 2 films and BLG substrate. The method demonstrated here provides a viable route towards interface engineering in a variety of transition-metal dichalcogenides that can be applied to future nano-devices with designed electronic properties.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Smart Meter Pinging and Reading Through AMI Two-Way Communication Networks to Monitor Grid Edge Devices and DERs

Today’s power distribution system is changing to a power-electronics-enabled distribution system, especially with the increasing penetration of distributed energy resources (DERs). To monitor and manage those electronic devices and DERs at the grid edge, the advanced metering infrastructure (AMI) with two-way communications presents great potential. At present, extensive research explores the upstream communication from smart meters to electric utilities (e.g., meter reading) but few examine the downstream communication from the utilities to smart meters (e.g., meter pinging). This article discusses the AMI two-way communication and its recent industrial practice in the U.S., especially for applying the smart meter pinging functionality to monitor grid-edge devices and DERs. This paper then develops the two-way communication model and the network calculus method to quantify the impact of the two-way communication on the AMI network. In the end, the proposed method is validated with ns-3 simulation using the modified 13-node test feeder and real-world feeder systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

In-device Battery Failure Analysis

Lithium-ion batteries are indispensable power sources for a wide range of modern electronic devices. However, battery lifespan remains a critical limitation, directly affecting the sustainability and user experience. Conventional battery failure analysis in controlled lab settings may not capture the complex interactions and environmental factors encountered in real-world, in-device operating conditions. Here, this study analyzes the failure of commercial wireless earbud batteries as a model system within their intended usage context. Through multiscale and multimodal characterizations, the degradations from the material level to the device level are correlated, elucidating a failure pattern that is closely tied to the specific device configuration and operating conditions. The findings indicate that the ultimate failure mode is determined by the interplay of battery materials, cell structural design, and the in-device microenvironment, such as temperature gradients and their fluctuations. This holistic, in-device perspective on environmental influences provides critical insights for battery integration design, enhancing the reliability of modern electronics.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Thermal Conductivity of β-Phase Ga 2 O 3 and (Al x Ga 1– x ) 2 O 3 Heteroepitaxial Thin Films

Heteroepitaxy of β-phase gallium oxide (β-Ga 2 O 3 ) thin films on foreign substrates shows promise for the development of next-generation deep ultraviolet solar blind photodetectors and power electronic devices. In this work, the influences of the film thickness and crystallinity on the thermal conductivity of ($\bar{2}01$)-oriented β-Ga 2 O 3 heteroepitaxial thin films were investigated. Unintentionally doped β-Ga 2 O 3 thin films were grown on c-plane sapphire substrates with off-axis angles of 0° and 6° toward $\langle$$11\bar{2}0$$\rangle$ via metal–organic vapor phase epitaxy (MOVPE) and low-pressure chemical vapor deposition. The surface morphology and crystal quality of the β-Ga 2 O 3 thin films were characterized using scanning electron microscopy, X-ray diffraction, and Raman spectroscopy. The thermal conductivities of the β-Ga 2 O 3 films were measured via time-domain thermoreflectance. The interface quality was studied using scanning transmission electron microscopy. The measured thermal conductivities of the submicron-thick β-Ga 2 O 3 thin films were relatively low as compared to the intrinsic bulk value. The measured thin film thermal conductivities were compared with the Debye–Callaway model incorporating phononic parameters derived from first-principles calculations. The comparison suggests that the reduction in the thin film thermal conductivity can be partially attributed to the enhanced phonon-boundary scattering when the film thickness decreases. They were found to be a strong function of not only the layer thickness but also the film quality, resulting from growth on substrates with different offcut angles. Growth of β-Ga 2 O 3 films on 6° offcut sapphire substrates was found to result in higher crystallinity and thermal conductivity than films grown on on-axis c-plane sapphire. However, the β-Ga 2 O 3 films grown on 6° offcut sapphire exhibit a lower thermal boundary conductance at the β-Ga 2 O 3 /sapphire heterointerface. In addition, the thermal conductivity of MOVPE-grown ($\bar{2}01$)-oriented β-(Al x Ga 1–x ) 2 O 3 thin films with Al compositions ranging from 2% to 43% was characterized. Because of phonon-alloy disorder scattering, the β-(Al x Ga 1–x ) 2 O 3 films exhibit lower thermal conductivities (2.8–4.7 W/m∙K) than the β-Ga 2 O 3 thin films. The dominance of the alloy disorder scattering in β-(Al x Ga 1–x ) 2 O 3 is further evidenced by the weak temperature dependence of the thermal conductivity. This work provides fundamental insight into the physical interactions that govern phonon transport within heteroepitaxially grown β-phase Ga 2 O 3 and (Al x Ga 1–x ) 2 O 3 thin films and lays the groundwork for the thermal modeling and design of β-Ga 2 O 3 electronic and optoelectronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Growth and characterization of homoepitaxial β-Ga 2 O 3 layers

ß-Ga 2 O 3 is a next-generation ultra-wide bandgap semiconductor (E g = 4.8 eV to 4.9 eV) that can be homoepitaxially grown on commercial substrates, enabling next-generation power electronic devices among other important applications. Analyzing the quality of deposited homoepitaxial layers used in such devices is challenging, in part due to the large probing depth in traditional x-ray diffraction (XRD) and also due to the surface-sensitive nature of atomic force microscopy (AFM). Here, a combination of evanescent grazing-incidence skew asymmetric XRD and AFM are investigated as an approach to effectively characterize the quality of homoepitaxial ß-Ga 2 O 3 layers grown by molecular beam epitaxy at a variety of Ga/O flux ratios. Accounting for both structure and morphology, optimal films are achieved at a Ga/O ratio of ~1.15, a conclusion that would not be possible to achieve by either XRD or AFM methods alone. Finally, fabricated Schottky barrier diodes with thicker homoepitaxial layers are characterized by J-V and C-V measurements, revealing an unintentional doping density of 4.3×10 16 cm -3 - 2×10 17 cm -3 in the epilayer. These results demonstrate the importance of complementary measurement methods for improving the quality of the ß-Ga 2 O 3 homoepitaxial layers used in power electronic and other devices.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Competition between magnetic order and charge localization in Na 2 IrO 3 thin crystal devices thin crystal devices

Spin orbit assisted Mott insulators such as sodium iridate (Na 2 IrO 3 ) have been an important subject of study in recent years. In these materials, the interplay of electronic correlations, spin-orbit coupling, crystal field effects, and a honeycomb arrangement of ions bring exciting ground states, predicted in the frame of the Kitaev model. The insulating character of Na 2 IrO 3 has hampered its integration to an electronic device, desirable for applications, such as the manipulation of quasiparticles interesting for topological quantum computing. Here we show through electronic transport measurements supported by angle-resolved photoemission spectroscopy (ARPES) experiments, that electronic transport in Na 2 IrO 3 is ruled by variable range hopping and it is strongly dependent on the magnetic ordering transition known for bulk Na 2 IrO 3 , as well as on external electric fields. Furthermore, electronic transport measurements allow us to deduce a value for the localization length and the density of states in our Na 2 IrO 3 thin crystal devices, and offer an alternative approach to study insulating 2D-materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Interplay of electronic structure, magnetism, strain, and defects in carbide $\mathrm{MX}$enes

We report the two-dimensional (2D) magnetic and semiconducting materials, including carbide MXenes, are in high demand for magneto-electronic devices and applications. Here, we report a first-principles study of electronic structure and magnetism of a Ti 2 C MXene, its derivatives Ti 2 CT 2 (T = -F, -O, -OH, -H), and the effect of single vacancy defects (25% C, 12.5% O, and 12.5% and 5.5% Ti) and transition metal (V, Cr, Mn, and Co) dopings. The MAX phase Ti 2 AlC is a non-magnetic (NM) metal which upon removal of Al layer forms a pristine Ti 2 C MXene with A-type antiferromagnetic (AFM) semiconductor having reliable transition temperature (T N = 41K) predicted by the Heisenberg model. All the functionalized MXenes are stable as NM metal except for Ti 2 CO 2 which remains semiconducting with NM ground state. The significant effect of spin–orbit coupling (SOC) is evident in the band structure forming Dirac-like cones and band inversions near the Fermi level. Depending upon the type of vacancy defects Ti 2 CO 2 is NM metal and ferromagnetic (FM) metal. The transition metal (TM) doped MXenes fulfill FM Stoner criterion. The V- and Co-doped MXenes are metals, whereas Cr- and Mn-doped are half-metal and semiconductor.

2D magnetism↗

DOE OSTI2023

SiC Microchannel Heat Sinks for High Heat Flux Dissipation of 1 kW/cm 2

Thermal management has become a major barrier in the development of high-power micro-devices. Microchannel heat sinks (MCHS) are a promising method to dissipate high heat fluxes from high power density devices. Reducing the thermal resistance will reduce the temperature increase of the electronic device, allowing for higher powers to be achieved while maintaining a safe operating temperature. This paper reports on the use of silicon carbide (Sic) microchannels to dissipate high heat fluxes up to 1 kW/cm 2 over a footprint of 0.25 cm 2 . The use of high aspect ratio and decreased hydraulic diameter channels has allowed for very low thermal resistances to be achieved at higher heat duties compared to previous studies. The experiments performed resulted in heater temperatures of less than 60 °C and thermal resistances as low as 0.024 cm 2 . ° $C$/W between the heater surface and fluid inlet temperature. In conclusion, the demonstrated thermal performance of the SiC MCHS is an encouraging means for dissipating heat from high power density microelectronic devices.

42 ENGINEERING↗

DOE OSTI2025

Synthetic Pathways to gamma-Graphyne and Related Allotropes of Carbon

Graphynes, two-dimensional carbon lattices combining sp 1 and sp 2 hybridized atoms, were predicted theoretically more than three decades ago, but few structures have been realized to date. These carbons are believed to possess remarkable mechanical and electronic properties, including high charge carrier mobilities comparable to those in graphene (10 4 to 10 5 cm 2 V -1 s -1 ). Unlike graphene, certain graphynes are predicted to be intrinsic semiconductors. Among these intriguing structures, γ-graphyne stands out as the structurally simplest and most symmetric sp 1 /sp 2 lattice. γ-Graphyne was first theorized in 1987. In contrast with graphene, γ-graphyne will be a semiconductor with a small band gap suitable for fabrication of electronic devices. This solves one of the fundamental problems of carbon-based electronics, the necessity for inducing a band gap in graphene. γ-Graphyne has the potential to form the basis for the next generation of carbon-based electronics operating at speeds unattainable by traditional silicon chips. Unlike silicon, γ-graphyne is a direct band gap semiconductor, and it will feature exceptional strength comparable to that of other 2D carbon allotropes. Such combination of properties may enable a new generation of highly efficient, ultra-light and flexible solar cells. Despite being a potentially “magical” material, γ-graphyne remained synthetically elusive for over three decades. The primary goals of this project were: (1) Synthesis of bulk γ-graphyne phases through solution-phase 2D polymerizations; (2) Experimental exploration of the physical and chemical properties of γ-graphyne; and (3) Mechanistic and theoretical studies of the novel chemical transformations developed in Goal 1. Common pyrolytic and vapor-deposition methodologies used for the synthesis of graphitic allotropes are unsuitable for graphyne and other sp 1 -contaning structures, as acetylenes readily convert to graphene and amorphous carbon at high temperatures. In contrast, this proposal is based on solution-based 2D polymerization. The major advantages of this approach over the traditional high temperature techniques are the potential to adjust the structure of the material with atomic precision, and the possibility of using structurally complex and relatively fragile repeat units. The outcomes of this research can revolutionize carbon nanotechnology, expanding the field’s structural toolbox beyond primarily graphitic and benzenoid structures. Understanding the chemistry of sp 1 carbon allotropes can lead to entirely new classes of structures with unique properties, including graphyne ribbons, nanotubes, quantum dots, and heterostructures with other 2D materials. Furthermore, the development of reliable and robust synthetic pathways towards periodic covalent molecular sheets with atomically precise structures shall have a profound impact on chemistry and materials science.

2D polymerization↗

DOE OSTI2020

Molybdenum Contacts to MoS 2 Field‐Effect Transistors: Schottky Barrier Extraction, Electrical Transport, and Low‐Frequency Noise

MoS 2 has great interest for nanoscale electronic devices, including transistors and sensors. Defect‐free structure, clean interface with the gate dielectric, and metals with suitable metal–semiconductor junctions are key for reliable devices. Molybdenum is shown as an excellent electrode for MoS 2 field‐effect transistors (FETs), but the correlation among device current, field‐effect mobility, and the low‐frequency noise (LFN) with number of atomic layers is not studied. Furthermore, the impact of Mo/MoS 2 Schottky barrier on electronic injection and scattering in the device needs to be understood. Herein, by studying the FETs with channels of different numbers of atomic‐layer thicknesses, it is shown that a molybdenum metal contact to MoS 2 provides reliable current injection with low Schottky barrier height, low contact resistance, low electron–phonon scattering, and negligible impurity scattering. The mobility and LFN are optimal at a channel thickness of ≈12 atomic layers, which is consistent with the “mobility maximum window” in MoS 2 transistors with prior studies using other contact metals.

Kwon, Jiseok↗

DOE OSTI2023

Analysis of Organic Electron Materials using Neutron Scattering (Final Report)

Neutron scattering is a powerful suite of measurement techniques that enable unique analysis of structure and dynamics of a wide variety of materials. Specifically, neutrons interact strongly with protons, which enables excellent contrast in light element organic materials that cannot be obtained with any other measurements. This series of three proposals focused on using inelastic neutron scattering (INS) to study the vibrations (dynamics) of the organic molecules involved in organic electronic devices. Our main goals were to demonstrate that INS is capable of elucidating new, useful, and unique knowledge about organic electronic samples that could be used to improve the function of devices or to solve outstanding problems that could not be solved using other measurement techniques. Since all of the goal involved using INS or other neutron techniques to do something “new” a large part of the effort was focused on complex data interpretation and development of modeling workflows that could be used by other members of the organic electronics community to study their materials. To facilitate the goal of making INS measurements more accessible to a broader community and for a wider range of materials, we optimized and engineered the computational workflows to be well documented, publicly available, and user friendly. The individual titles of the three sequential DOE-BES awards are: (1) Engineering doping profiles in organic semiconducting materials, (2) Measurement and modeling of molecular dopant structure and dynamics, and (3) Quantification of Dynamic Disorder in Electronic and Excitonic Organic Materials. For readability, this report is organized to highlight the progress of the research thematically. Many of the ideas started in one grant period and then spilled over into later awards and collaborative research.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Stretchable and wearable polymeric heaters and strain sensors fabricated using liquid metals

Wearable electronic devices (WEDs) are receiving significant attention because of the increasing interest in soft robotics, electronic skin, and wearable sensors. Liquid metals (LMs) are compelling for WEDs owing to their metallic conductivity, fluidic nature, and low toxicity. For this study, we fabricated stretchable and soft WEDs using LM (eutectic gallium-indium alloy) wires (LMWs) patterned via force wetting through custom-made stencils on an elastic substrate. LMWs can generate thermal energy via Joule heating upon current application and deliver it to the substrate, resulting in wearable polymeric heaters. The LM mixed with carbonyl iron particles (CIPs) can also be patterned while preserving fluidic behavior. The degree of thermal energy generated through the LMWs can be manipulated as a function of the CIP concentration in the LM and geometrical factors of the electrode patterns, i.e., width and length. An elastic film patterned with LMWs attached to the human body exhibits changes in the effective electrical resistance depending on applied strain, demonstrating potential as a wearable strain sensor. This LM utilized WED that can generate thermal energy upon current application through the LMWs and detect the bodily motion has significant potential for application in wearable thermotherapy, electronic skin, and soft sensors.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Shape-persistent ladder molecules exhibit nanogap-independent conductance in single-molecule junctions

Molecular electronic devices require precise control over the flow of current in single molecules. However, the electron transport properties of single molecules critically depend on dynamic molecular conformations in nanoscale junctions. Here, in this work, we report a unique strategy for controlling molecular conductance using shape-persistent molecules. Chemically diverse, charged ladder molecules, synthesized via a one-pot multicomponent ladderization strategy, show a molecular conductance (d[log( G/G 0 )]/d x ≈ -0.1 nm -1 ) that is nearly independent of junction displacement, in stark contrast to the nanogap-dependent conductance (d[log( G/G 0 )]/d x ≈ -7 nm -1 ) observed for non-ladder analogues. Ladder molecules show an unusually narrow distribution of molecular conductance during dynamic junction displacement, which is attributed to the shape-persistent backbone and restricted rotation of terminal anchor groups. These principles are further extended to a butterfly-like molecule, thereby demonstrating the strategy's generality for achieving gap-independent conductance. Overall, our work provides important avenues for controlling molecular conductance using shape-persistent molecules. Achieving robust and controllable conductance in single-molecule junctions is challenging due to the dynamic nature of molecular conformations that fluctuate over operational timescales. A strategy using shape-persistent molecules has now been developed that demonstrates nearly junction-displacement-independent conductance, providing a stable solution for single-molecule electronic properties.

molecular electronics↗