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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Synthetic Band Structure Engineering of Graphene Using Block Copolymer-Templated Dielectric Superlattices

Engineering the electronic band structure of two-dimensional (2D) materials by imposing spatially periodic superlattice (SL) potentials opens a pathway to unconventional electronics. Nanopatterning the gate electrode or surface dielectric near 2D crystals provides a powerful strategy for realizing electrostatically tunable “remote” SLs with flexibility in lattice design. Here, we demonstrate the effectiveness of block copolymer (BCP)-templated dielectric nanopatterns for fabricating etch-free high-grade metal oxide SLs. Alumina (AlO x ) nanopatterns with hexagonal symmetry and a 38 nm SL wavelength are produced as a model material by directly converting a self-assembled BCP film via block-selective vapor phase infiltration. Despite micrometer-scale rotational disorder inherent to BCP self-assembly, electronic transport measurements of graphene reveal replica Dirac points at zero field and Hofstadter mini-gaps under finite magnetic fields. These results indicate the successful formation of remote SL potentials in graphene resulting from optimized AlO x nanopattern fabrication to achieve consistent lattice symmetry and periodicity at a macroscopic scale. The findings of this study, combined with the versatile, scalable, and cost-effective nature of BCP nanopatterning, highlight the potential of BCP-templated nanostructures for remote SL engineering in 2D crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

New layered quaternary Zintl pnictide oxides Ba 2 Zn 2 Pn 2 O ( Pn = Sb, Bi): Discovery, crystal structures, band engineering, and transport properties

Three new heteroanionic oxypnictides, Ba 2 Zn 2 Sb 2 O, Ba 2 Zn 2 Bi 2 O, and the solid solution Ba 2 Zn 2 Sb 2−x Bi x O (x ≈ 1.1–1.6), have been synthesized and structurally characterized. They are isostructural with their Mn-bearing analog, adopting the Ba 2 Mn 2 Sb 2 O-type structure (space group P6 3 /mmc, No. 194), and feature a double-layered 2D $^{2}_{∞}$ [Zn 2 Pn 2 O] 2- substructure (Pn = Sb, Bi, Sb/Bi) composed of corner-sharing, distorted tetrahedral ZnPn 3 O units. Electronic structure calculations reveal a systematic progression from semiconducting Ba 2 Zn 2 Sb 2 O to metallic Ba 2 Zn 2 Bi 2 O as Bi content increases. These trends are corroborated by transport property measurements, with Ba 2 Zn 2 Sb 0.9(1) Bi 1.1 O exhibiting relatively low electrical resistivity, high Hall mobilities of ∼160 cm 2 /V·s, and large Seebeck coefficients from 69 to 132 μV K −1 over the 300–600 K temperature range. Comparison with structurally related Zintl pnictides, such as SrIn 2 As 2 and PrZn 3 As 3 phases, situates Ba 2 Zn 2 Pn 2 O (Pn = Sb, Bi) within a broader family of heteroanionic oxypnictide Zintl compounds, highlighting their structural flexibility and amenability to band engineering. Finally, electronic structure and bonding considerations point to tunable semiconducting behavior and underscore the relevance of these materials for thermoelectric and topological applications.

Band engineering↗
DOE OSTI2023

Quantum Dots on Silicon-on-Insulator (QD/SOI): Nanoscale Strain and Band Structure Engineering (Final Report)

As the project titles indicate, the work focused on Group IV nanomembranes (NMs), thin functional layers, and interfaces, all with one or more dimensions at the nanoscale. The primary focus was discovery driven fundamental science. This approach led to surprising new, unexpected results that ended up being patentable and creating commercial value, but that were also high-impact science. Our effort divided into several overlapping thrusts: 1) strain engineering of NMs, via both lattice strain and externally applied strain, 2) interfaces between crystalline semiconductor NMs and other 2D sheets that are stacked or grown on each other, and 3) charge transport (electronics and optoelectronics) in thin layers, sheets, and surfaces. We accomplish these goals via 1) fabrication of new or higher-quality materials using NM approaches, 2) growth of new combinations, or 3) transfer and stacking to create new composites. The range of materials included combinations of Si, Ge, graphene, and several III-V compounds. The work has foundations in both nano- and mesoscale science.

36 MATERIALS SCIENCE↗
NASA NTRS1990

Small band gap superlattices as intrinsic long wavelength infrared detector materials

Intrinsic long wavelength (lambda greater than or equal to 10 microns) infrared (IR) detectors are currently made from the alloy (Hg, Cd)Te. There is one parameter, the alloy composition, which can be varied to control the properties of this material. The parameter is chosen to set the band gap (cut-off wavelength). The (Hg, Cd)Te alloy has the zincblend crystal structure. Consequently, the electron and light-hole effective masses are essentially inversely proportional to the band gap. As a result, the electron and light-hole effective masses are very small (M sub(exp asterisk)/M sub o approx. M sub Ih/M sub o approx. less than 0.01) whereas the heavy-hole effective mass is ordinary size (M sub hh(exp asterisk)/M sub o approx. 0.4) for the alloy compositions required for intrinsic long wavelength IR detection. This combination of effective masses leads to rather easy tunneling and relatively large Auger transition rates. These are undesirable characteristics, which must be designed around, of an IR detector material. They follow directly from the fact that (Hg, Cd)Te has the zincblend crystal structure and a small band gap. In small band gap superlattices, such as HgTe/CdTe, In(As, Sb)/InSb and InAs/(Ga,In)Sb, the band gap is determined by the superlattice layer thicknesses as well as by the alloy composition (for superlattices containing an alloy). The effective masses are not directly related to the band gap and can be separately varied. In addition, both strain and quantum confinement can be used to split the light-hole band away from the valence band maximum. These band structure engineering options can be used to reduce tunneling probabilities and Auger transition rates compared with a small band gap zincblend structure material. Researchers discuss the different band structure engineering options for the various classes of small band gap superlattices.

Smith, Darryl L.↗
DOE OSTI2024

Signature of Correlated Insulator in Electric Field Controlled Superlattice

On a two-dimensional crystal, a “superlattice” with nanometer-scale periodicity can be imposed to tune the Bloch electron spectrum, enabling novel physical properties inaccessible in the original crystal. While creating 2D superlattices by means of nanopatterned electric gates has been studied for band structure engineering in recent years, evidence of electron correlations-which drive many problems at the forefront of physics research-remains to be uncovered. Here, in this work, we demonstrate signatures of a correlated insulator phase in Bernal-stacked bilayer graphene modulated by a gate-defined superlattice potential, manifested as resistance peaks centered at integer multiples of single electron per superlattice unit cell carrier densities. The observation is consistent with the formation of a stack of flat low-energy bands due to the superlattice potential combined with inversion symmetry breaking. Our work paves the way to custom-designed superlattices for studying band structure engineering and strongly correlated electrons in 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nanoscale View of Engineered Massive Dirac Quasiparticles in Lithographic Superstructures

Massive Dirac fermions are low-energy electronic excitations characterized by a hyperbolic band dispersion. They play a central role in several emerging physical phenomena such as topological phase transitions, anomalous Hall effects, and superconductivity. This work demonstrates that massive Dirac fermions can be controllably induced by lithographically patterning superstructures of nanoscale holes in a graphene device. Their band dispersion is systematically visualized using angle-resolved photoemission spectroscopy with nanoscale spatial resolution. A linear scaling of effective mass with feature sizes is reported, underlining the Dirac nature of the superstructures. In situ electrostatic doping dramatically enhances the effective hole mass and leads to the direct observation of an electronic band gap that results in a peak-to-peak band separation of 0.64 ± 0.03 eV, which is shown via first-principles calculations to be strongly renormalized by carrier-induced screening. The methodology demonstrates band structure engineering guided by directly viewing structurally and electrically tunable massive Dirac quasiparticles in lithographic superstructures at the nanoscale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Dielectric screening at TMD:hBN interfaces: Monolayer-to-bulk transition, local-field effect, and spatial dependence

The dielectric effects of a substrate have been shown to be important for modulating the electronic properties of an adsorbate, especially in van der Waals heterostructures. Here, using the first-principles dielectric embedding GW approach within the framework of many-body perturbation theory, we perform a case study on the dielectric screening effects of hexagonal boron nitride (hBN) on various transition-metal dichalcogenides (TMDs). We consider three systems, monolayer MoS 2 , bilayer MoS 2 , and a mixed WS 2 /MoS 2 bilayer adsorbed on hBN, and examine three aspects of the substrate dielectric screening: (i) the thickness dependence and the monolayer-to-bulk transition, for which we consider the effects of one-, two-, three-, and four-layer hBN; (ii) the local-field effect, for which we numerically assess a common approximation of neglecting the in-plane local-field components of the substrate polarizability; and (iii) the spatial dependence, for which we consider the mixed WS 2 /MoS 2 bilayer adsorbed on hBN with either side facing the substrate. Finally, our results provide quantitative insight into how the substrate screening effects can be leveraged for band structure engineering.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Machine Learning Chemical Guidelines for Engineering Electronic Structures in Half-Heusler Thermoelectric Materials

Half-Heusler materials are strong candidates for thermoelectric applications due to their high weighted mobilities and power factors, which is known to be correlated to valley degeneracy in the electronic band structure. However, there are over 50 known semiconducting half-Heusler phases, and it is not clear how the chemical composition affects the electronic structure. While all the n-type electronic structures have their conduction band minimum at either the Γ - or X -point, there is more diversity in the p-type electronic structures, and the valence band maximum can be at either the Γ -, L -, or W -point. Here, we use high throughput computation and machine learning to compare the valence bands of known half-Heusler compounds and discover new chemical guidelines for promoting the highly degenerate W -point to the valence band maximum. We do this by constructing an “orbital phase diagram” to cluster the variety of electronic structures expressed by these phases into groups, based on the atomic orbitals that contribute most to their valence bands. Then, with the aid of machine learning, we develop new chemical rules that predict the location of the valence band maximum in each of the phases. These rules can be used to engineer band structures with band convergence and high valley degeneracy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Giant self-driven exciton-Floquet signatures in time-resolved photoemission spectroscopy of MoS 2 from time-dependent GW approach

Time-resolved, angle-resolved photoemission spectroscopy (TR-ARPES) is a one-particle spectroscopic technique that can probe excitons (two-particle excitations) in momentum space. We present an ab initio, time-domain GW approach to TR-ARPES and apply it to monolayer MoS 2 . We show that photoexcited excitons may be measured and quantified as satellite bands and lead to the renormalization of the quasiparticle bands. These features are explained in terms of an exciton-Floquet phenomenon induced by an exciton time–dependent bosonic field, which are orders of magnitude stronger than those of laser field–induced Floquet bands in low-dimensional semiconductors. Our findings imply a way to engineer Floquet matter through the coherent oscillation of excitons and open the new door for mechanisms for band structure engineering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Observation of site-controlled localized charged excitons in CrI3/WSe2 heterostructures

Abstract Isolated spins are the focus of intense scientific exploration due to their potential role as qubits for quantum information science. Optical access to single spins, demonstrated in III-V semiconducting quantum dots, has fueled research aimed at realizing quantum networks. More recently, quantum emitters in atomically thin materials such as tungsten diselenide have been demonstrated to host optically addressable single spins by means of electrostatic doping the localized excitons. Electrostatic doping is not the only route to charging localized quantum emitters and another path forward is through band structure engineering using van der Waals heterojunctions. Critical to this second approach is to interface tungsten diselenide with other van der Waals materials with relative band-alignments conducive to the phenomenon of charge transfer. In this work we show that the Type-II band-alignment between tungsten diselenide and chromium triiodide can be exploited to excite localized charged excitons in tungsten diselenide. Leveraging spin-dependent charge transfer in the device, we demonstrate spin selectivity in the preparation of the spin-valley state of localized single holes. Combined with the use of strain-inducing nanopillars to coordinate the spatial location of tungsten diselenide quantum emitters, we uncover the possibility of realizing large-scale deterministic arrays of optically addressable spin-valley holes in a solid state platform.

42 ENGINEERING↗
NASA NTRS1990

New heterojunction LWIR detector options

Researchers investigate the heterojunction internal photoemission (HIP) approach that potentially offers long wavelength infrared (LWIR) photovoltaic detector performance (single pixel) that is competitive with the best of other approaches being considered. Most significantly, this approach offers a relatively simple device technology that promises producible and uniform FPA's. Researchers emphasize an exciting process based on intervalence band absorption. They investigate both III-V and Si-based heterojunctions grown by molecular beam epitaxy (MBE) in which the barrier can be tailored to the desired cutoff wavelength. In addition, MBE allows one to optimize the device structure with precise control of doping profiles and layer thicknesses, and perform band structure engineering by control of composition and heterojunction strain. Researchers also consider free carrier absorption in heterojunctions. Acceptable absorption coefficients can be achieved in very heavily n(exp +) doped semiconductor layers (approx. equals 10(exp 20)cm(exp -3). However, in this case the appreciable filling of conduction band states leads to a Schottky-like photoresponse with a gradual (quadratic) turn-on above threshold. A more satisfactory approach would be to use p(exp +) doping so that with the higher density of states in the heavy hole valence band there would be a narrow band of occupied states. This gives the desirable effect of a more rapid (linear) turn-on above threshold. Unfortunately, the higher hole effective mass also reduces (inversely) the free carrier absorption. For this and other reasons, the intervalence band absorption process looks much more promising.

Maserjian, Joseph↗
DOE OSTI2022

Charge Separation in Monolayer WSe 2 by Strain Engineering: Implications for Strain-Induced Diode Action

Strain-engineering band structure in transition-metal dichalcogenides (TMDC) is a promising avenue toward capabilities in optoelectronics. For example, controlling the flow of optically generated quasiparticles can be achieved by a localized strain field which reduces the bandgap and generates an energy-band gradient that funnels neutral excitons to the strain apex. It would be even more advantageous to mimic a diode’s internal field, where both conduction and valence bands bend in the same direction, to separate electrons and holes. This can be achieved if the strain in the TMDC layer lowers both the conduction band minimum as well as the valence band maximum during strain-induced band narrowing. Here, we have used density functional theory (DFT) calculations of monolayer WSe 2 electronic structure under biaxial strain to show that WSe 2 has this property. In this work, to test the band bending experimentally, we combined localized strain with electrostatic doping to follow photoluminescence from excitons and positive or negative trions. In unstrained WSe 2 , both positive and negative trion emissions dominate over excitons away from charge neutrality. In contrast, for strained areas, negative trions accumulate, while positive trion emission is near zero away from charge neutrality, indicating a lack of holes. Hence, strain bends both conduction and valence bands down, similarly to the band bending in a PN-diode depletion region, providing an opportunity to separate electrons and holes via localized strain.

2D materials↗
DOE OSTI2020

Metalorganic chemical vapor deposition of ZnGeN 2 films on GaN: effects of cation stoichiometry on surface morphology and crystallinity

Novel optoelectronic device designs based on the heterostructures of III-N and II-IV-N 2 are promising to advance device performance significantly. For example, by utilizing InGaN-ZnGeN 2 quantum well (QW) structures instead of pure InGaN, the band structure engineering in the QW active region can lead to improved electron-hole wavefunction overlap, and thus enhance the radiative efficiency for photon generation. These novel heterostructures have great potential to address the current challenge of low quantum efficiency in InGaN QW based light emitting diodes emitting in green and beyond. The materials development of ZnGeN 2 is still at an early stage as compared to the much matured GaN material system. In an ideal octet rule preserving ordered structure of ZnGeN 2 , every N atom is coordinated by exactly two Zn and two Ge atoms. However, local violation of octet rule can be caused by non-ideal coordination of N by the cations. The disordered structure is thermodynamically less favorable but can still be achieved, for example, in kinetics-limited growth regime. The ordered ZnGeN 2 has a bandgap very close to that of GaN (~3.4 eV) and a lattice mismatch of <0.1% with GaN. Interestingly, the valence band of ZnGeN 2 has been predicted to be ~1 eV above that of GaN, which has inspired novel designs for high efficiency light emitters. In this work, we investigated the metalorganic chemical vapor deposition (MOCVD) of ZnGeN 2 films on GaN/c-sapphire templates. Diethylzinc (DEZn), germane (GeH4) and ammonia were used as the precursors for Zn, Ge and N, respectively. A systematic study was conducted to investigate the cation stoichiometry as a function of growth temperature (TG), total reactor pressure (P) and DEZn/GeH 4 molar flow rate ratio (RII/IV). Under the investigated growth window, the Zn/(Zn+Ge) composition in the films, determined from energy dispersive X-ray spectroscopy, decreased monotonically with increase in TG but increased with increase in P and RII/IV. Atom probe tomography data did not indicate the presence of any secondary phases such as Zn 3 N 2 or Ge 3 N 4 . The surface morphology and crystallinity of the grown films had strong correlation with the Zn/(Zn+Ge) composition. The scanning electron microscopy images showed that the near-stoichiometric films have planar surfaces whereas Zn-rich films had crystallites on their surface and the Zn-poor films had faceted surface. Scanning transmission electron microscopy (STEM) imaging revealed that the Zn-rich and Zn-poor films have columnar and filament-like morphology, respectively, whereas the near-stoichiometric films have continuous film-like cross-sectional morphology. TEM nano-diffraction patterns as well as X-ray diffraction 2θ-ω scan profiles indicate that the near stoichiometric films are single crystalline. Nano-diffraction pattern of the stoichiometric films resembled that of a disordered ZnGeN 2 structure. Room temperature Raman spectra of near-stoichiometric films showed only the phonon density of states like features of a cation disordered ZnGeN 2 . Cathodoluminescence and photoluminescence spectra measured at different temperatures had similar features with peak emission wavelength at ~ 2 eV. In conclusion, the stoichiometry of ZnGeN 2 films can be widely tuned by tuning the MOCVD growth parameters. The surface morphology and the crystallinity of the films were found to have strong correlation with the Zn/(Zn+Ge) composition. The stoichiometric ZnGeN 2 films grown on GaN were demonstrated with uniform surface morphology and high crystalline quality. The results from this work will provide pathway to implement ZnGeN 2 in device structures.

Karim, Md Rezaul↗
DOE OSTI2024

Hund’s coupling mediated multi-channel quantum phase transition of a single magnetic impurity in Fe(Se, Te)

Understanding the interplay between individual magnetic impurities and superconductivity is crucial for bottom-up construction of novel phases of matter. Sub-gap bound states that are used in this endeavor are typically considered as independent entities that each result from the exchange scattering between the respective impurity orbitals and electrons of the superconducting condensate. Here we present experimental evidence of individual multi-spin impurities where the sub-gap states are not independent. Specifically, we find that by tuning the energy of the state closest to zero through zero, all other sub-gap states change particle-hole asymmetry as well. We show that this can be understood by including Hund’s coupling, which favors high-spin configurations, into a multi-orbital Anderson model. Unlike for the case of independent spins, the transition we observe signals the simultaneous departure of more than one quasiparticle from the impurity, while the parity of the ground state may remain unchanged. Our results show that Hund’s coupling is not only crucial in generating high-spin impurities, but also to understand the transition between two distinct ground states, and should therefore be taken into account for e.g. impurity-based band-structure engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Dynamics of reconfigurable artificial spin ice: Toward magnonic functional materials

Over the past few years, the study of magnetization dynamics in artificial spin ices has become a vibrant field of study. Artificial spin ices are ensembles of geometrically arranged, interacting magnetic nanoislands, which display frustration by design. These were initially created to mimic the behavior in rare earth pyrochlore materials and to study emergent behavior and frustration using two-dimensional magnetic measurement techniques. Recently, it has become clear that it is possible to create artificial spin ices, which can potentially be used as functional materials. In this perspective, we review the resonant behavior of spin ices in the GHz frequency range, focusing on their potential application as magnonic crystals. In magnonic crystals, spin waves are functionalized for logic applications by means of band structure engineering. While it has been established that artificial spin ices can possess rich mode spectra, the applicability of spin ices to create magnonic crystals hinges upon their reconfigurability. Consequently, we describe recent work aiming to develop techniques and create geometries allowing full reconfigurability of the spin ice magnetic state. We also discuss experimental, theoretical, and numerical methods for determining the spectral response of artificial spin ices and give an outlook on new directions for reconfigurable spin ices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

High Efficiency InGaN LEDs Emitting in Green, Amber and Beyond (Final Report)

This project focuses on developing high efficiency light emitting diodes (LEDs) with green, amber, and longer wavelengths using two compatible material systems based on III-nitride and II-IV-nitride semiconductor heterostructures. The proposed approach uses low-indium-content InGaN and ZnGeN 2 or ZnSnN 2 heterostructure quantum wells (QWs) as the active regions for high efficiency green and amber LEDs, and therefore to advance high efficiency color-mixed white LED technology. This approach takes advantage of the increased flexibility, afforded by the incorporation of the II-IV-nitrides into the III-nitride layers, to tune the QW active region to lower the emission wavelengths and to increase the electron-hole wave function overlap. This strategy paves a new way to extend the InGaN QW LED emission wavelength without using high-indium-content InGaN. An industrially preferable metalorganic chemical vapor deposition (MOCVD) method was used to develop the growth of ZnGeN 2 and ZnSnN 2 that are compatible with the InGaN growth. The unique dual chamber MOCVD instrument at OSU was used in this project. This program created an opportunity for the two institutions (The Ohio State University and Case Western Reserve University) with complementary expertise to perform this work. Two graduate students (Md Rezaul Karim (OSU) and Benthara Hewage Dinushi Jayatunga (CWRU)) gained experience in MOCVD growth and various characterization methods including scanning electron microscopy, x-ray diffraction spectroscopy, x-ray photoemission spectroscopy, Hall measurements, cathodoluminescence and photoluminescence. Both students successfully defended their PhD dissertations in April/May 2021. Both Karim and Jayatunga have joined Intel as engineers in June/July 2021. Another two graduate students Kaitian Zhang (OSU) and Chenxi Hu (CWRU) joined the project team since spring 2021 to continue on this project. They were trained on MOCVD epitaxy of InGaN QWs and materials characterization including SEM, AFM, PL, CL, XRD, Hall measurements and electroluminescence. A third student, Vijay Gopal Thirupakuzi Vangipuram (OSU), who joined the group in fall 2021 to perform LED fabrication and characterization. The key research accomplishments of the project include: (1) Successful development of MOCVD epitaxy of single crystalline ZnGeN 2 and ZnSnN 2 . MOCVD growth parameters that determine the stoichiometry of ZnGeN 2 and ZnSnN 2 films were identified. (2) Experimentally determined the band offsets between GaN/ZnGeN 2 and GaN/ZnGaSnN 2 hetero-interfaces, which agree very well with the theoretical predictions. (3) Demonstrated the incorporation of thin ZnGeN 2 layer in InGaN QWs. Proof-of-concept of the InGaN-ZnGeN 2 QW design demonstrated as much as 80 nm of red shift without increasing In composition or QW thickness. (4) InGaN/ZnGeN 2 QWs emitting at 480 nm achieved IQE of 47%. Resulted from this project, 7 journal articles were published, and 9 conference papers were presented.

36 MATERIALS SCIENCE↗