Materials Science (cond-mat.mtrl-sci)

Abstract: Substituting heteroatoms and non-benzenoid carbons into nanographene structure offers an unique opportunity for atomic engineering of electronic properties. Here we show the bottom-up synthesis of graphene nanoribbons (GNRs) with embedded fused BN-doped rubicene components on a Au(111) surface using on-surface chemistry. Structural and electronic properties of the BN-GNRs are characterized by scanning tunneling microscopy (STM) and atomic force microscopy (AFM) with CO-terminated tips supported by numerical calculations. The periodic incorporation of BN heteroatoms in the GNR leads to an increase of the electronic band gap as compared to its undoped counterpart. This opens avenues for the rational design of semiconducting GNRs with optoelectronic properties.

Abstract: Incipient plasticity is typically associated with thermally activated events like the nucleation of dislocations in crystalline solids and the activation of shear transformation zones in metallic glasses. A method of estimating the activation parameters of such mechanisms is to analyze the statistical distribution of critical loads obtained through a series of repeated measurements. However, this approach has been observed to produce activation volumes of the order of atomic volumes in a variety of materials and experimental setups. Such exceptionally small activation volumes have been explained by conjecturing a non-trivial mechanism of nucleation. Here, we critically analyze the inherent assumptions of the statistical method and show that unexpected activation volumes can emerge simply from the statistical fluctuations in the activation parameters themselves. To this end, we perform repeated deformation simulations of iron nanopillars under both tensile and compressive loading and measure the resulting yield stresses. Although the conventional statistical analysis exhibits extremely small atomic volumes, the atomistic simulations indicate a transition pathway that is physically incommensurate with the statistical result. Using a simple Monte Carlo scheme and analytical consideration, we show that even a relatively small dispersion in activation parameters can misleadingly suppress the measured activation volume to a significant extent. This shows that the ultra-small atomic volumes reported in the earlier studies do not need exotic mechanisms but can be explained simply as the misleading result obtained by ignoring the physically plausible reality of statistical dispersion of activation parameters.

Abstract: Zintl phases are excellent thermoelectric prospects to put the waste heat to good use. In the quest of the same, using first-principles methods combined with Boltzmann transport theory, we explored two recent phases NaSrSb and NaBaSb. We found low lattice thermal conductivity of 1.9 and 1.3 W m$^{-1}$ K$^{-1}$ at 300~K for NaSrSb and NaBaSb, respectively, which are of the same order as other potential Zintl phases such as Sr$_3$AlSb$_3$ and BaCuSb. We account for such low values to short phonon lifetimes, small phonon group velocities, and lattice anharmonicity in the crystal structure. The calculated electrical transport parameters based on acoustic deformation potential, ionized impurity, and polar optical phonon scattering mechanisms reveal large Seebeck coefficients for both materials. Further, we obtain a high figure of merit of ZT$\sim$2.0 at 900~K for \textit{n}-type NaSrSb. On the other hand, the figure of merit of \textit{n}-type NaBaSb surpasses the unity. We are optimistic about our findings and believe our work would set a basis for future experimental investigations.

Abstract: Heterostacks formed by combining two-dimensional materials show novel properties which are of great interest for new applications in electronics, photonics and even twistronics, the new emerging field born after the outstanding discoveries on twisted graphene. Here, we report the direct growth of tin nanosheets at the two-dimensional limit via molecular beam epitaxy on chemical vapor deposited graphene on Al2O3(0001). The mutual interaction between the tin nanosheets and graphene is evidenced by structural and chemical investigations. On the one hand, Raman spectroscopy indicates that graphene undergoes compressive strain after the tin growth, while no charge transfer is observed. On the other hand, chemical analysis shows that tin nanosheets interaction with sapphire is mediated by graphene avoiding the tin oxidation occurring in the direct growth on this substrate. Remarkably, optical measurements show that the absorption of tin nanosheets show a graphene-like behavior with a strong absorption in the ultraviolet photon energy range, therein resulting in a different optical response compared to tin nanosheets on bare sapphire. The optical properties of tin nanosheets therefore represent an open and flexible playground for the absorption of light in a broad range of the electromagnetic spectrum and technologically relevant applications for photon harvesting and sensors.

Abstract: The transport of energy and information in semiconductors is limited by scattering between electronic carriers and lattice phonons, resulting in diffusive and lossy transport that curtails all semiconductor technologies. Using Re6Se8Cl2, a van der Waals (vdW) superatomic semiconductor, we demonstrate the formation of acoustic exciton-polarons, an electronic quasiparticle shielded from phonon scattering. We directly image polaron transport in Re6Se8Cl2 at room temperature and reveal quasi-ballistic, wavelike propagation sustained for nanoseconds and several microns. Shielded polaron transport leads to electronic energy propagation orders of magnitude greater than in other vdW semiconductors, exceeding even silicon over nanoseconds. We propose that, counterintuitively, quasi-flat electronic bands and strong exciton-acoustic phonon coupling are together responsible for the remarkable transport properties of Re6Se8Cl2, establishing a new path to ballistic room-temperature semiconductors.

Abstract: Moir\'e superlattices formed by vertically stacking van der Waals layers host a rich variety of correlated electronic phases and function as novel photonic materials. The moir\'e potential of the superlattice, however, is fixed by the interlayer coupling of the stacked functional layers (e.g. graphene) and dependent on carrier types (e.g. electrons or holes) and valleys (e.g. {\Gamma} vs. K). In contrast, twisted hexagonal boron nitride (hBN) layers are predicted to impose a periodic electrostatic potential that may be used to engineer the properties of an adjacent functional thin layer. Here, we show that this potential is described by a simple theory of electric polarization originating from the interfacial charge redistribution, validated by its dependence on supercell sizes and distance from the twisted interfaces. We demonstrate that the potential depth and profile can be further controlled by assembling a double moir\'e structure. When the twist angles are similar at the two interfaces, the potential is deepened by adding the potential from the two twisted interfaces, reaching ~ 400 meV. When the twist angles are dissimilar at the two interfaces, multi-level polarization states are observed. As an example of controlling a functional layer, we demonstrate how the electrostatic potential from a twisted hBN substrate impedes exciton diffusion in a semiconductor monolayer. These findings suggest exciting opportunities for engineering properties of an adjacent functional layer using the surface potential of a twisted hBN substrate.

Abstract: Spin-based devices have attracted attention as an alternative to CMOS-based technology. However, one of the challenges in spintronics devices is reducing the spin-switching energy in ferromagnetic (FM) materials. To address this, we considered ferroelectric (FE) materials, which may affect the magnetic properties of FM materials. We explored various oxide perovskites ABO$_3$ as FE materials, onto which a Fe monolayer was placed as the FM material. We evaluated the magnetic anisotropy energy (MAE) of the Fe monolayer while varying the polarization of ABO$_3$. Our analysis showed that the MAE depends on the magnetic dipole moment induced in the FE material at the interface between the FE and FM materials due to structural modifications. Machine learning techniques were also employed to identify universal behaviors of the MAE in the presence of FE layers, confirming the importance of magnetic moments near the interface in explaining the dependence of the MAE on FE materials.