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All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

New Directions for NASA's Advanced Life Support Program

Advanced Life Support (ALS), an element of Human Systems Research and Technology s (HSRT) Life Support and Habitation Program (LSH), has been NASA s primary sponsor of life support research and technology development for the agency. Over its history, ALS sponsored tasks across a diverse set of institutions, including field centers, colleges and universities, industry, and governmental laboratories, resulting in numerous publications and scientific articles, patents and new technologies, as well as education and training for primary, secondary and graduate students, including minority serving institutions. Prior to the Vision for Space Exploration (VSE) announced on January 14th, 2004 by the President, ALS had been focused on research and technology development for long duration exploration missions, emphasizing closed-loop regenerative systems, including both biological and physicochemical. Taking a robust and flexible approach, ALS focused on capabilities to enable visits to multiple potential destinations beyond low Earth orbit. ALS developed requirements, reference missions, and assumptions upon which to structure and focus its development program. The VSE gave NASA a plan for steady human and robotic space exploration based on specific, achievable goals. Recently, the Exploration Systems Architecture Study (ESAS) was chartered by NASA s Administrator to determine the best exploration architecture and strategy to implement the Vision. The study identified key technologies required to enable and significantly enhance the reference exploration missions and to prioritize near-term and far-term technology investments. This technology assessment resulted in a revised Exploration Systems Mission Directorate (ESMD) technology investment plan. A set of new technology development projects were initiated as part of the plan s implementation, replacing tasks previously initiated under HSRT and its sister program, Exploration Systems Research and Technology (ESRT). The Exploration Life Support (ELS) Project, under the Exploration Technology Development Program, has recently been initiated to perform directed life support technology development in support of Constellation and the Crew Exploration Vehicle (CEV). ELS) has replaced ALS, with several major differences. Thermal Control Systems have been separated into a new stand alone project (Thermal Systems for Exploration Missions). Tasks in Advanced Food Technology have been relocated to the Human Research Program. Tasks in a new discipline area, Habitation Engineering, have been added. Research and technology development for capabilities required for longer duration stays on the Moon and Mars, including bioregenerative system, have been deferred.

Barta, Daniel J.↗
NASA NTRS2008

Summary of Liquid Propulsion System Needs in Support of the Constellation Program

In January 2004, the President of the United States established the Vision for Space Exploration (VSE) to complete the International Space Station, retire the Space Shuttle and develop its replacement, and expand the human presence on the Moon as a stepping stone to human exploration of Mars and worlds beyond. In response, NASA developed the Constellation Program, consisting of the components shown in Figure 1. This paper will summarize the manned spaceflight liquid propulsion system needs in support of the Constellation Program over the next 10 years. It will address all liquid engine needs to support human exploration from low Earth orbit (LEO) to the lunar surface, including an overview of engines currently under contract, those baselined but not yet under contract, and those propulsion needs that have yet to be initiated. There may be additional engine needs for early demonstrators, but those will not be addressed as part of this paper. Also, other portions of the VSE architecture, including the planned Orion abort test boosters and the Lunar Precursor Robotic Program, are not addressed here as they either use solid motors or are focused on unmanned elements of returning humans to the Moon.

Lorier, Terry↗
NASA NTRS2008

Summary of Propulsion System Needs in Support of Project Constellation

In January 2004, the President of the United States established the Vision for Space Exploration (VSE) to return man to the moon and ultimately to extend manned space travel to Mars. This paper will summarize the manned space flight liquid propulsion system needs in support of Project Constellation over the next 10 years. It will include all engine needs to return man to the moon. An overview of engines currently under contract, those baselined but not yet under contract, and those engine needs that hav.e yet to be initiated. Project Constellation includes the components as shown Figure 1. Liquid propulsion systems supporting the manned portion of these elements include the following: the Crew Exploration Vehicle named Orion (crew module reaction control system (CMRCS), service module Orion Main Engine (OME), service module auxiliary RCS, and service module reaction control system (SMRCS)), the Crew Launch Vehicle named Ares 1 (J2X upper stage, first stage roll control system, second stage reaction control system, and the Ares I-X roll control system), the Heavy Lift Launch Vehicle named Ares V (RS68B first stage booster, J-2X upper stage, roll control systems, and the Earth Departure Stage (EDS) (powered by the same Ares V Upper Stage J-2X), and the Lunar Lander named Altair with both descent and ascent stages (lunar orbit insertion and descent main engine, ascent main engine, and attitude control systems for both stages). In addition, there may be additional engine needs for early demonstrators, but those will not be speculated on as part of this paper. Also, other portions of the VSE architecture, including the planned Orion abort demonstrations and the Lunar Precursor Robotic Program, are not addressed here as they either use solid motors or are focused on unmanned precursor missions.

Sumrall, Phil↗
NASA NTRS2008

Use of a Lunar Outpost for Developing Space Settlement Technologies

The type of polar lunar outpost being considered in the NASA Vision for Space Exploration (VSE) can effectively support the development of technologies that will not only significantly enhance lunar exploration, but also enable long term crewed space missions, including space settlement. The critical technologies are: artificial gravity, radiation protection, Closed Ecological Life Support Systems (CELSS) and In-Situ Resource Utilization (ISRU). These enhance lunar exploration by extending the time an astronaut can remain on the moon and reducing the need for supplies from Earth, and they seem required for space settlement. A polar lunar outpost provides a location to perform the research and testing required to develop these technologies, as well as to determine if there are viable countermeasures that can reduce the need for Earth-surface-equivalent gravity and radiation protection on long human space missions. The types of spinning space vehicles or stations envisioned to provide artificial gravity can be implemented and tested on the lunar surface, where they can create any level of effective gravity above the ~1/6 Earth gravity that naturally exists on the lunar surface. Likewise, varying degrees of radiation protection can provide a natural radiation environment on the lunar surface less than or equal to ~1/2 that of open space at 1 AU. Lunar ISRU has the potential of providing most of the material needed for radiation protection, the centrifuge that provides artificial gravity; and the atmosphere, water and soil for a CELSS. Lunar ISRU both saves the cost of transporting these materials from Earth and helps define the requirements for ISRU on other planetary bodies. Biosphere II provides a reference point for estimating what is required for an initial habitat with a CELSS. Previous studies provide initial estimates of what would be required to provide such a lunar habitat with the gravity and radiation environment of the Earth s surface. While much preparatory work can be accomplished with existing capabilities such as the ISS, the full implementation of a lunar habitat with an Earth-like environment will require the development of a lunar mission architecture that goes beyond VSE concepts. The proven knowledge of how to build such a lunar habitat can then be applied to various approaches for space settlement.

Purves, Lloyd R.↗
NASA NTRS2007

Science in Exploration: From the Moon to Mars and Back Home to Earth

NASA is embarking on a grand journey of exploration that naturally integrates the past successes of the Apollo missions to the Moon, as well as robotic science missions to Mars, to Planet Earth, and to the broader Universe. The US Vision for Space Exporation (VSE) boldly lays out a plan for human and robotic reconnaissance of the accessible Universe, starting with the surface of the Moon, and later embracing the surface of Mars. Sustained human and robotic access to the Moon and Mars will enable a new era of scientific investigation of our planetary neighbors, tied to driving scientific questions that pertain to the evolution and destiny of our home planet, but which also can be related to the search habitable worlds across the nearby Universe. The Apollo missions provide a vital legacy for what can be learned from the Moon, and NASA is now poised to recapture the lunar frontier starting with the flight of the Lunar Reconnaissance Orbiter (LRO) in late 2008. LRO will provide a new scientific context from which joint human and robotic exploration will ensue, guided by objectives some of which are focused on the grandest scientific challenges imaginable : Where did we come from? Are we alone? and Where are we going? The Moon will serve as an essential stepping stone for sustained human access and exploration of deep space and as a training ground while robotic missions with ever increasing complexity probe the wonders of Mars. As we speak, an armada of spacecraft are actively investigating the red planet both from orbit (NASA's Mars Reconnaissance Orbiter and Mars Odyssey Orbiter, plus ESA's Mars Express) and from the surface (NASA's twin Mars Exploration Rovers, and in 2008 NASA's Phoenix polar lander). The dramatically changing views of Mars as a potentially habitable world, with its own flavor of global climate change and unique climate records, provides a new vantage point from which to observe and question the workings of our own planet Earth. By 2010 NASA will have its first mobile analytical laboratory operating on the surface of Mars (Mars Science Laboratory) in search of potentially subtle expressions of past life or at least of life-hospitable environments. Meanwhile back here on Planet Earth, NASA will be continuing to implement an increasingly comprehensive program of robotic missions that address major issues associated with global climate variability, and the "state variables" that affect the quality of human life on our home planet. Ultimately, the fmits of NASA's emergent program of Exploration (VSE) will provide never-beforepossible opportunities for scientific leadership and advancement, culminating in a new state of awareness from which to better plan for the sustainability of life on Earth and for extending Earth life to the Moon and eventually to Mars. As NASA nears its 50th anniversary, the unimaginable and unexpected wealth of strategic knowledge its missions have generated about Earth, the Universe, and our local Solar System boggles the mind and serves as a legacy of knowledge for Educators to inspire future generations.

Garvin, James B.↗
NASA NTRS2008

Review of NASA's(TradeMark) Exploration Technology Development Program

To meet the objectives of the Vision for Space Exploration (VSE), NASA must develop a wide array of enabling technologies. For this purpose, NASA established the Exploration Technology Development Program (ETDP). Currently, ETDP has 22 projects underway. In the report accompanying the House-passed version of the FY2007 appropriations bill, the agency was directed to request from the NRC an independent assessment of the ETDP. This interim report provides an assessment of each of the 22 projects including a quality rating, an analysis of how effectively the research is being carried out, and the degree to which the research is aligned with the VSE. To the extent possible, the identification and discussion of various cross-cutting issues are also presented. Those issues will be explored and discussed in more detail in the final report.

Source record↗
NASA NTRS2007

Interface for Physics Simulation Engines

DSS-Prototyper is an open-source, realtime 3D virtual environment software that supports design simulation for the new Vision for Space Exploration (VSE). This is a simulation of NASA's proposed Robotic Lunar Exploration Program, second mission (RLEP2). It simulates the Lunar Surface Access Module (LSAM), which is designed to carry up to four astronauts to the lunar surface for durations of a week or longer. This simulation shows the virtual vehicle making approaches and landings on a variety of lunar terrains. The physics of the descent engine thrust vector, production of dust, and the dynamics of the suspension are all modeled in this set of simulations. The RLEP2 simulations are drivable (by keyboard or joystick) virtual rovers with controls for speed and motor torque, and can be articulated into higher or lower centers of gravity (depending on driving hazards) to enable drill placement. Gravity also can be set to lunar, terrestrial, or zero-g. This software has been used to support NASA's Marshall Space Flight Center in simulations of proposed vehicles for robotically exploring the lunar surface for water ice, and could be used to model all other aspects of the VSE from the Ares launch vehicles and Crew Exploration Vehicle (CEV) to the International Space Station (ISS). This simulator may be installed and operated on any Windows PC with an installed 3D graphics card.

Damer, Bruce↗
NASA NTRS2005

Results from the NASA Capability Roadmap Team for In-Situ Resource Utilization (ISRU)

On January 14, 2004, the President of the United States unveiled a new vision for robotic and human exploration of space entitled, "A Renewed Spirit of Discovery". As stated by the President in the Vision for Space Exploration (VSE), NASA must "... implement a sustained and affordable human and robotic program to explore the solar system and beyond " and ".. .develop new technologies and harness the moon's abundant resources to allow manned exploration of more challenging environments." A key to fulfilling the goal of sustained and affordable human and robotic exploration will be the ability to use resources that are available at the site of exploration to "live off the land" instead of bringing everything from Earth, known as In-Situ Resource Utilization (ISRU). ISRU can significantly reduce the mass, cost, and risk of exploration through capabilities such as: mission consumable production (propellants, fuel cell reagents, life support consumables, and feedstock for manufacturing & construction); surface construction (radiation shields, landing pads, walls, habitats, etc.); manufacturing and repair with in-situ resources (spare parts, wires, trusses, integrated systems etc.); and space utilities and power from space resources. On January 27th, 2004 the President's Commission on Implementation of U.S. Space Exploration Policy (Aldridge Committee) was created and its final report was released in June 2004. One of the report's recommendations was to establish special project teams to evaluate enabling technologies, of which "Planetary in situ resource utilization" was one of them. Based on the VSE and the commission's final report, NASA established fifteen Capability Roadmap teams, of which ISRU was one of the teams established. From Oct. 2004 to May 2005 the ISRU Capability Roadmap team examined the capabilities, benefits, architecture and mission implementation strategy, critical decisions, current state-of-the-art (SOA), challenges, technology gaps, and risks of ISRU for future human Moon and Mars exploration. This presentation will provide an overview of the ISRU capability, architecture, and implementation strategy examined by the ISRU Capability Roadmap team, along with a top-level review of ISRU benefits, resources and products of interest, and the current SOA in ISRU processes and systems. The presentation will also highlight the challenges of incorporating ISRU into future missions and the gaps in technologies and capabilities that need to be filled to enable ISRU.

Sanders, Gerald B.↗
NASA NTRS2011

In-Space Propulsion Engine Architecture Based on Sublimation of Planetary Resources: From Exploration Robots to NED Mitigation

Volatile solids occur naturally on most planetary bodies including the Moon, Mars, asteroids and comets. Examples of recent discoveries include water ice, frozen carbon dioxide and hydrocarbons. The ability to utilize readily available resources for in-space propulsion and for powering surface systems during a planetary mission will help minimize the overall cost and extend the op.erational life of a mission. The utilization of volatile solids to achieve these goals is attractive for its simplicity. We have investigated the potential of subliming in situ volatiles and silicate minerals to power propulsion engines for a wide range of in-space applications where environmental conditions are favorable. This paper addresses the' practicality of using planetary solid volatiles as a power source for propulsion and surface systems by presenting results of modeling involving thermodynamic and physical mechanics calculations, and laboratory testing to measure the thrust obtained from ,a volatile solid engine (VSE). Applications of a VSE for planetary exploration are discussed as a means for propulsion and for mechanical actuators and surface mobility platforms.

Sibille, Laurent↗
NASA NTRS2019

Volatile Element Depletion of the Moon – The Roles of Pre-Cursors, Post-Impact Disk Dynamics, and Core Formation

The compositional and isotopic similarity of Earth’s primitive upper mantle (PUM) and the Moon has bolstered the idea that the Moon was derived from the proto-Earth, but the Moon’s inventory of volatile lithophile elements – Na, K, Rb and Cs – are lower than in Earth’s PUM by a factor of 4 to 5. The abundances of fourteen other volatile elements exhibit siderophile behavior (volatile siderophile elements or VSE; P, As, Cu, Ag, Sb, Ga, Ge, Bi, Pb, Zn, Sn, Cd, In, and Tl) that could be used to evaluate whether the Moon was derived from the proto-Earth, and whether their depletion can be attributed to volatility or core formation. In this study, newly available core-mantle partitioning data are used, together with bulk Moon compositions, protolunar disk dynamics modelling to test the hypothesis that the Moon was derived from PUM-like material. At lunar core formation conditions, As, Sb, Ag, Ge, Bi, Sn are siderophile, whereas P, Cu, Ga, Pb, Zn, Cd, In and Tl are all weakly siderophile or lithophile. Most of the VSE can be explained by a combination of known processes – pre-cursor volatile depletion, melt-gas dynamics and equilibria in the protolunar disk, and core formation. Explaining this whole group of volatile elements may require a combination of mixing and separation of the newly formed Moon from remnant gas rich in the highest volatility VSEs. This large group of volatile elements informs a wide temperature range and offers a powerful test of melt-gas segregation mechanisms in the protolunar disk and lunar formation hypotheses.

Righter, K.↗
DOE OSTI2020

Scale-Enhanced Magnetism in Exfoliated Atomically Thin Magnetite Sheets

The discovery of ferromagnetism in atomically thin layers at room temperature widens the prospects of 2D materials for device applications. Recently, two independent experiments demonstrated magnetic ordering in two dissimilar 2D systems, CrI 3 and Cr 2 Ge 2 Te 6 , at low temperatures and in VSe 2 at room temperature, but observation of intrinsic room-temperature magnetism in 2D materials is still a challenge. Here a transition at room temperature that increases the magnetization in magnetite while thinning down the bulk material to a few atom-thick sheets is reported. DC magnetization measurements prove ferrimagnetic ordering with increased magnetization and density functional theory calculations ascribe their origin to the low dimensionality of the magnetite layers. Additionally, surface energy calculations for different cleavage planes in passivated magnetite crystal agree with the experimental observations of obtaining 2D sheets from non-van der Waals crystals.

2D Magnetism↗
DOE OSTI2021

Recent developments on 2D magnetic materials: challenges and opportunities

The emergence of two-dimensional (2D) magnetic materials exhibiting strong magnetization at ultrathin limits above room temperature are promising for miniaturization of devices beyond Moore’s law for future energy efficient nano-electronic devices. Here, the current status, different mechanisms for the existence of magnetism, spin current injection and other magnetic properties of monolayer to few-layers of various 2D magnetic materials are reviewed. Some of the promising applications of these materials are spintronics devices such as spin valves, spin tunnel field-effect transistors, and spin filtering magnetic tunnel junctions. Due to the tunable electronic properties of these 2D materials, it's quite interesting to inject the spin current with suitable ferromagnetic contacts. For instance,black phosphorus is a layered material with a small Schottky barrier height capable of injecting spin current. This review includes many recently explored 2D magnetic materials ranging from exfoliated 2D crystals to CVD grown materials from single to several layers, demonstrating tunable layer dependent magnetic properties. We also explore some of the promising theoretical study based on 2D magnetic compounds such as 2D alkali-based chromium chalcogenides, which shows ferromagnetic as well as semiconducting behavior. The layer-dependent magnetic ordering has been observed in layered compounds like 1T-CrTe 2 , VSe 2 , CrI 3 , and Fe 3 GeTe 2 , which have great potential for the future applications in magnetic based electronic devices. Finally, we emphasize the challenges, opportunities and future directions of the 2D magnetic materials, where new discoveries might have outstanding impact in transformational scientific breakthroughs towards memory, spintronics, optoelectronics and other multifunctional device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Exchange bias and interface-related effects in two-dimensional van der Waals magnetic heterostructures: Open questions and perspectives

The exchange bias (EB) effect is known as a fundamentally and technologically important magnetic property of a magnetic bilayer film. It is manifested as a horizontal shift in a magnetic hysteresis loop of a film subject to cooling in the presence of a magnetic field. The EB effect in van der Waals (vdW) heterostructures offers a novel approach for tuning the magnetic properties of the newly discovered single-layer magnets, as well as adds a new impetus to magnetic vdW heterostructures. Indeed, intriguing EB effects have recently been reported in a variety of low-dimensional vdW magnetic systems ranging from a weakly interlayer-coupled vdW magnet (e.g., Fe 3 GeTe 2 ) to a bilayer composed of two different magnetic vdW materials (e.g., Fe 3 GeTe 2 /CrCl 3 , Fe 3 GeTe 2 /FePS 3 , Fe 3 GeTe 2 /MnPS 3 , Fe 3 GeTe 2 /CrSe, Fe 3 GeTe 2 /CrOCl, Fe 3 GeTe 2 /CoPc, Fe 5 GeTe 2 /FePS 3 ), to bilayers of two different vdW defective magnets (e.g., VSe 2 /MoS 2 ), or to metallic ferromagnet/vdW defective magnet interfaces (e.g., Fe/MoS 2 ). Despite their huge potential in spintronic device applications, the physical origins of the observed EB effects have remained elusive to researchers. Here, we present here a critical review of the EB effect and associated phenomena such as magnetic proximity (MP) in various vdW heterostructure systems and propose approaches to addressing some of the emerging fundamental questions.

2D magnets↗
DOE OSTI2020

A Preorganized Electric Field Leads to Minimal Geometrical Reorientation in the Catalytic Reaction of Ketosteroid Isomerase

Electrostatic interactions play a pivotal role in enzymatic catalysis and are increasingly modeled explicitly in computational enzyme design; nevertheless, they are challenging to measure experimentally. Using vibrational Stark effect (VSE) spectroscopy, we have measured electric fields inside the active site of the enzyme ketosteroid isomerase (KSI). These studies have shown that these fields can be unusually large, but it has been unclear to what extent they specifically stabilize the transition state (TS) relative to a ground state (GS). In the following, we use crystallography and computational modeling to show that KSI’s intrinsic electric field is nearly perfectly oriented to stabilize the geometry of its reaction’s TS. Moreover, we find that this electric field adjusts the orientation of its substrate in the ground state so that the substrate needs to only undergo minimal structural changes upon activation to its TS. This work provides evidence that the active site electric field in KSI is preorganized to facilitate catalysis and provides a template for how electrostatic preorganization can be measured in enzymatic systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals

Many low-thermal-conductivity ( κ L ) crystals show intriguing temperature ( T ) dependence of κ L : κ L ∝ T -1 (crystal-like) at intermediate temperatures whereas weak T -dependence (glass-like) at high temperatures. It has been in debate whether thermal transport can still be described by phonons at the Ioffe-Regel limit. In this work, we propose that most phonons are still well defined for thermal transport, whereas they carry heat via dual channels: normal phonons described by the Boltzmann transport equation theory, and diffuson-like phonons described by the diffusion theory. Three physics-based criteria are incorporated into first-principles calculations to judge mode-by-mode between the two phonon channels. Case studies on La 2 Zr 2 O 7 and Tl 3 VSe 4 show that normal phonons dominate low temperatures while diffuson-like phonons dominate high temperatures. Our present dual-phonon theory enlightens the physics of hierarchical phonon transport as approaching the Ioffe-Regel limit and provides a numerical method that should be practically applicable to many materials with vibrational hierarchy.

42 ENGINEERING↗
DOE OSTI2025

High-throughput computational framework for high-order anharmonic thermal transport in cubic and tetragonal crystals

Accurate first-principles prediction of lattice thermal conductivity (κL) remains challenging in identifying materials with extreme thermal behavior. While the harmonic approximation with three-phonon scattering (HA + 3ph) is now routine, reliable κL prediction often requires higher-order anharmonic effects, including self-consistent phonon renormalization, three- and four-phonon scattering, and off-diagonal heat flux (SCPH + 3, 4ph + OD). We present a state-of-the-art high-throughput workflow that unifies these effects and apply it to 773 cubic and tetragonal crystals spanning diverse chemistries and structures. From 562 dynamically stable compounds, we assess the hierarchical impacts of higher-order anharmonicity. For around 60% of materials, HA + 3ph predictions closely match those from SCPH + 3, 4ph + OD. SCPH generally increases κ L , by over 8 times in extreme cases, whereas four-phonon scattering universally suppresses κ L , sometimes to 15% of the HA + 3ph value. Off-diagonal contributions are negligible in high-κ L systems but can rival diagonal terms in highly anharmonic low-κ L compounds. We highlight four case studies, Rb 2 TlAlH 6 , Cu 3 VSe 4 , CuBr, and KTlCl 4 , that exhibit distinct extreme behaviors. This work delivers not only a robust workflow for high-fidelity κL dataset but also a quantitative framework to determine when higher-order effects are essential. The hierarchy of κ L results, from the HA + 3ph to SCPH + 3, 4ph + OD level, offers a scalable, interpretable route to discovering next-generation extreme thermal materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Toward improved property prediction of 2D materials using many-body quantum Monte Carlo methods

The field of 2D materials has grown dramatically in the past two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computing applications. These 2D structures, which are often exfoliated from layered van der Waals materials, possess highly inhomogeneous electron densities and can possess short- and long-range electron correlations. The complexities of 2D materials make them challenging to study with standard mean-field electronic structure methods such as density functional theory (DFT), which relies on approximations for the unknown exchange-correlation functional. To overcome the limitations of DFT, highly accurate many-body electronic structure approaches such as diffusion Monte Carlo (DMC) can be utilized. In the past decade, DMC has been used to calculate accurate magnetic, electronic, excitonic, and topological properties in addition to accurately capturing interlayer interactions and cohesion and adsorption energetics of 2D materials. Here, this approach has been applied to 2D systems of wide interest, including graphene, phosphorene, MoS 2 , CrI 3 , VSe 2 , GaSe, GeSe, borophene, and several others. In this review article, we highlight some successful recent applications of DMC to 2D systems for improved property predictions beyond standard DFT.

2D materials↗
DOE OSTI2024

Manipulating topological properties in Bi 2 Se 3 / BiSe /transition metal dichalcogenide heterostructures with interface charge transfer

Heterostructures of topological insulator Bi 2 Se 3 on transition metal dichalcogenides (TMDCs) offer a new materials platform for studying novel quantum states by exploiting the interplay among topological orders, charge orders and magnetic orders. Here, the diverse interface attributes, such as material combination, charge re-arrangement, defect and strain, can be utilized to manipulate the quantum properties of this class of materials. Recent experiments of Bi 2 Se 3 /NbSe 2 heterostructures show signatures of strong Rashba band splitting due to the presence of a BiSe buffer layer, but the atomic level mechanism is not fully understood. We conduct first-principles studies of the Bi 2 Se3/BiSe/TMDC heterostructures with five different TMDC substrates (1T phase VSe 2 , MoSe 2 , TiSe 2 , and 2H phase NbSe 2 , MoSe 2 ). We find significant charge transfer at both BiSe/TMDC and Bi 2 Se 3 /BiSe interfaces driven by the work function difference, which stabilizes the BiSe layer as an electron donor and creates interface dipole. The electric field of the interface dipole breaks the inversion symmetry in the Bi 2 Se 3 layer, leading to the giant Rashba band splitting in two quintuple layers and the recovery of the Dirac point in three quintuple layers, with the latter otherwise only occurring in thicker samples with at least six Bi 2 Se 3 quintuple layers. Besides, we find that strain can significantly affect the charge transfer at the interfaces. Our study presents a promising avenue for tuning topological properties in heterostructures of two-dimensional materials, with potential applications in quantum devices.

36 MATERIALS SCIENCE↗