We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a conducting(NbS2)/semiconducting(WSe2) two-dimensional (2D) hybrid heterojunction. We first generate and validate realistic atomistic models of the NbS2//WSe2 LH, derive their band structure and subject it to a fragment decomposition and electrostatic potential analysis to extract a simple but quantitative model of this interfacial system. Stoichiometric fluctuations models are also investigated and found not to alter the qualitative picture. We then conduct electron transport simulations analyze them via band alignment analysis. We conclude that the NbS2//WSe2 LH appears as a robust seamless in-plane 2D modular junction for potential use in opto-electronic devices going beyond the present miniaturization technology.
We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response due to the phenomenon of band nesting. The tendency towards band nesting is enhanced by the presence of van Hove singularities in the band structure of these materials. Given that 2D crystals are atomically thin and naturally transparent, our results show that it is possible to have strong photon-electron interactions even in 2D
Using first-principles calculations we show that the band gap of bilayer sheets of semiconducting transition metal dichalcogenides (TMDs) can be reduced smoothly by applying vertical compressive pressure. These materials undergo a universal reversible semiconductor to metal (S-M) transition at a critical pressure. S-M transition is attributed to lifting the degeneracy of the bands at fermi level caused by inter-layer interactions via charge transfer from metal to chalcogens. The S-M transition can be reproduced even after incorporating the band gap corrections using hybrid functionals and GW m…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDCs) and black phosphorus (BP) have beneficial electronic, optical, and physical properties at the few-layer limit. As atomically thin materials, 2D TMDCs and BP are highly sensitive to their environment and chemical modification, resulting in a strong dependence of their properties on substrate effects, intrinsic defects, and extrinsic adsorbates. Furthermore, the integration of 2D semiconductors into electronic and optoelectronic devices introduces unique challenges at metal-semiconductor and dielectric-semiconductor int…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density functional theory. We focus on the role of strain on the band structure and band alignment across the series 2D materials. We find that strain has a significant effect on the band gap; a biaxial strain of 1% decreases the band gap in the 2H structures, by as a much 0.2 eV in MoS2 and WS2, while increasing it for the 1T materials. These results indicate that st…
The electronic structures and thermoelectric properties of semiconducting transition-metal dichalcogenide monolayers $\mathrm{MX_2}$ (M=Zr, Hf, Mo, W and Pt; X=S, Se and Te) are investigated by combining first-principles and Boltzmann transport theory, including spin-orbital coupling (SOC). It is found that the gap decrease increases from S to Te in each cation group, when the SOC is opened. The spin-orbital splitting has the same trend with gap reducing. Calculated results show that SOC has noteworthy detrimental effect on p-type power factor, while has a negligible influence in n-type doping…
The two dimensional layered transition metal dichalcogenides provide new opportunities in future valley based information processing and also provide ideal platform to study excitonic effects. At the center of various device physics toward their possible electronic and optoelectronic applications is understanding the dynamical evolution of various many particle electronic states, especially exciton which dominates the optoelectronic response of TMDs, under the novel context of valley degree of freedom. Here, we provide a brief review of experimental advances in using helicity resolved ultrafas…
With advances in exfoliation and synthetic techniques, atomically thin films of semiconducting transition metal dichalcogenides have recently been isolated and characterized. Their two-dimensional structure, coupled with a direct band gap in the visible portion of the electromagnetic spectrum, suggests suitability for digital electronics and optoelectronics. Towards that end, several classes of high-performance devices have been reported along with significant progress in understanding their physical properties. Here, we present a review of the architecture, operating principles, and physics o…
Assessing atomic defect states and their ramifications on the electronic properties of two dimensional van der Waals semiconducting transition metal dichalcogenides (SC TMDs) is the primary task to expedite multi disciplinary efforts in the promotion of next generation electrical and optical device applications utilizing these low dimensional materials. Here, with electron tunneling and optical spectroscopy measurements with density functional theory, we spectroscopically locate the midgap states from chalcogen atom vacancies in four representative monolayer SC TMDs (MoS2, WS2, MoSe2, WSe2), a…
Atomic scale defects in semiconductors enable their technological applications and realization of novel quantum states. Using scanning tunneling microscopy and spectroscopy complemented by ab-initio calculations we determine the nature of defects in the anisotropic van der Waals layered semiconductor ReS$_2$. We demonstrate the in-plane anisotropy of the lattice by directly visualizing chains of rhenium atoms forming diamond-shaped clusters. Using scanning tunneling spectroscopy we measure the semiconducting gap in the density of states. We reveal the presence of lattice defects and by compari…
By means of ab initio metadynamics runs we explored the lower-pressure region of the phase diagram of germanium. A monoclinic germanium phase with four-membered rings, less dense than diamond and compressible into β-tin phase (tI4) was found. A metallic bct-5 phase, mechanically stable down to room conditions appeared between diamond and tI4. mC16 is a narrow-gap semiconductor, while bct-5 is metallic and potentially still superconducting in the very low pressure range. This finding may help resolving outstanding experimental issues.
TaSe$_3$ is a metallic layered material whose structure is built from TaSe$_3$ trigonal prismatic chains. In this work we report a first-principles density functional theory study of TaSe$_3$ single-layers and we find that, despite the existence of non negligible Se...Se interlayer interactions, TaSe$_3$ single layers are found to be metallic. However, an interesting competition between metallic and semiconducting states is found under the effect of strain. The single-layers keep the metallic behaviour under biaxial strain although the nature of the hole carriers changes. In contrast, uniaxial…
Mechanical properties of transition metal dichalcogenides (TMDCs) are relevant to their prospective applications in flexible electronics. So far, the focus has been on the semiconducting TMDCs, mostly MoX2 and WX2 (X=S, Se) due to their potential in optoelectronics. A comprehensive understanding of the elastic properties of metallic TMDCs is needed to complement the semiconducting TMDCs in flexible optoelectronics. Thus, mechanical testing of metallic TMDCs is pertinent to the realization of the applications. Here, we report on the atomic force microscopy-based nano-indentation measurements on…
It is shown that the strong Coulomb coupling in intrinsic suspended semiconducting transition metal dichalcogenides can exceed the critical value needed for an excitonic ground state. The dipole-allowed optical excitations then correspond to intra-excitonic transitions such that the optically bright excitonic transitions near the Dirac points have a $p$-like symmetry whereas the $s$-like states are dipole forbidden. The large intrinsic coupling strength seems to be a generic property of the semiconducting transition metal dichalcogenides and strong Coulomb-coupling signatures in the form of th…
Two-dimensional (2D) lateral heterojunctions of transition metal dichalcogenides (TMDCs) have become a reality in recent years. Semiconducting TMDC layers in their common H -structure have a nonzero in-plane electric polarization, which is a topological invariant. We show by means of first-principles calculations that lateral 2D heterojunctions between TMDCs with a different polarization generate one-dimensional (1D) metallic states at the junction, even in cases where the different materials are joined epitaxially. The metallicity does not depend upon structural details, and is explained from…
Transition metal dichalcogenides (TMDs) are interesting for understanding fundamental physics of two-dimensional materials (2D) as well as for many emerging technologies, including spin electronics. Here, we report the discovery of long-range magnetic order below TM = 40 K and 100 K in bulk semiconducting TMDs 2H-MoTe2 and 2H-MoSe2, respectively, by means of muon spin-rotation (muSR), scanning tunneling microscopy (STM), as well as density functional theory (DFT) calculations. The muon spin rotation measurements show the presence of a large and homogeneous internal magnetic fields at low tempe…
Nanoribbons of MoS$_2$ present a unique electronic structure that consists of a semiconducting bulk bounded by metallic edges; same holds for other Transition-Metal Dichalcogenides (TMDs) (Mo-,W-,S$_{2}$,Se$_{2}$). We perform first-principles calculations for TMD nanoribbons with reconstructed zig-zag metal terminated edges that contain chalcogen adatoms. All nanorobbons have possitive edge energies when the chemical potential of chalcogens is close to the energy of solids, and negative edge energies for high chemical potential. The reconstruction with two chalcogen adatoms is expected to be t…
We present a comparative study of both the magnetic and magnetotransport properties for two members of the perovskite solid solution LaNixCo1-xO3 (x=0.2, 0.6) located on opposite sides of the chemically induced metal-to-insulator transition. LaNi0.6Co0.4O3 exhibits metallic behavior and small but negative magnetoresistance, whereas LaNi0.2Co0.8O3 exhibits semiconducting behavior and giant negative magnetoresistance at low temperatures. On the other hand, we observe pronounced similarities in the magnetic properties of both compounds. A consistent explanation regarding the origin of the magneto…
Ionic liquid gated field-effect transistors (FETs) based on semiconducting transition metal dichalcogenides (TMDs) are used to study a rich variety of extremely interesting physical phenomena, but important aspects of how charge carriers are accumulated in these systems are not understood. We address these issues by means of a systematic experimental study of transport in monolayer MoSe$_2$ and WSe$_2$ as a function of magnetic field and gate voltage, exploring accumulated densities of carriers ranging from approximately 10$^{14}$ cm$^{-2}$ holes in the valence band to 4x10$^{14}$ cm$^{-2}$ el…
In the realm of colloidal nanostructures, with its immense capacity for shape and dimensionality control, the form is undoubtedly a driving factor for the tunability of optical and electrical properties in semiconducting or metallic materials. However, influencing the fundamental properties is still challenging and requires sophisticated surface or dimensionality manipulation. In this work, we present such a modification for the example of colloidal lead sulphide nanowires. We show that the electrical properties of lead sulphide nanostructures can be altered from semiconducting to metallic wit…
Low temperature (<400 K) thermoelectric properties of semiconducting RuIn3 and metallic IrIn3 are reported. RuIn3 is a narrow band gap semiconductor with a large n-type Seebeck coefficient at room temperature (S(290K)~400 μV/K), but the thermoelectric Figure of merit (ZT(290K) = 0.007) is small because of high electrical resistivity and thermal conductivity (κ(290 K) ~ 2.0 W/m K). IrIn3 is a metal with low thermopower at room temperature (S(290K)~20 μV/K) . Iridium substitution on the ruthenium site has a dramatic effect on transport properties, which leads to a large improvement in the power …
Using first principles calculations as based on density functional theory, we propose a class of so far unexplored diluted ferromagnetic semiconductors and half-metals. Here, we study the electronic properties of recently synthesized $ 4d $ and $ 5d $ transition metal dinitrides. In particular, we address Mn- and Fe-substitution in PtN$_2$ and PdN$_2$. Structural relaxation shows that the resulting ordered compounds, Pt$_{0.75}$(Mn,Fe)$_{0.25}$N$_2$ and Pd$_{0.75}$(Mn,Fe)$_{0.25}$N$_2$, maintain the cubic crystal symmetry of the parent compounds. On substitution, all compounds exhibit long-ran…
Structural transformation between metallic (1T) and semiconducting (2H) phases of single-layered MoS2 was systematically investigated by an in situ STEM with atomic precision. The 1T/2H phase transition is comprised of S and/or Mo atomic-plane glides, and requires an intermediate phase (α-phase) as an indispensable precursor. Migration of two kinds of boundaries (β and γ-boundaries) is also found to be responsible for the growth of the second phase. The 1T phase can be intentionally introduced in the 2H matrix by using a high dose of incident electron beam during heating the MoS2 single-layers…
We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-doping of the silicon slab representing the surface by the SWNT. We confirm this metallicity for nanotubes of different diameters and chiral angles, and find the effect to be independent of the orientation of the nanotubes on the surface. We also present adsorption energetics and configurations which show semiconducting SWNTs farther apart from the surface and transferring less charge, in comparison with metallic SWNT…
We study the electromechanical response of Janus transition metal dichalcogenide (TMD) nanotubes from first principles. In particular, considering both armchair and zigzag variants of twenty-seven select Janus TMD nanotubes, we determine the change in bandgap and charge carriers' effective mass upon axial and torsional deformations using density functional theory (DFT). We observe that metallic nanotubes remain unaffected, whereas the bandgap in semiconducting nanotubes decreases linearly and quadratically with axial and shear strains, respectively, leading to semiconductor--metal transitions.…
Quantum conductance calculations on the mechanically deformed monolayers of MoS$_2$ and WS$_2$ were performed using the non-equlibrium Green's functions method combined with the Landauer-Büttiker approach for ballistic transport together with the density-functional based tight binding (DFTB) method. Tensile strain and compression causes significant changes in the electronic structure of TMD single layers and eventually the transition semiconductor-metal occurs for elongations as large as ~11% for the 2D-isotropic deformations in the hexagonal structure. This transition enhances the electron tr…
A trigonal phase existing only as small patches on chemically exfoliated few layer, thermodynamically stable 1H phase of MoS2 is believed to influence critically properties of MoS2 based devices. This phase has been most often attributed to the metallic 1T phase. We investigate the electronic structure of chemically exfoliated MoS2 few layered systems using spatially resolved (lesser than 120 nm resolution) photoemission spectroscopy and Raman spectroscopy in conjunction with state-of-the-art electronic structure calculations. On the basis of these results, we establish that the ground state o…
Strain engineering has emerged as a powerful tool to modify the optical and electronic properties of two-dimensional crystals. Here we perform a systematic study of strained semiconducting transition metal dichalcogenides. The effect of strain is considered within a full Slater-Koster tight-binding model, which provides us with the band structure in the whole Brillouin zone. From this, we derive an effective low-energy model valid around the K point of the BZ, which includes terms up to second order in momentum and strain. For a generic profile of strain, we show that the solutions for this mo…
Electron-phonon scatterings in solid-state systems are pivotal processes in determining many key physical quantities such as charge carrier mobilities and thermal conductivities. Here, we report on the direct probing of phonon mode specific electron-phonon scatterings in layered semiconducting transition metal dichalcogenides WSe2, MoSe2, WS2, and MoS2 through inelastic electron tunneling spectroscopy measurements, quantum transport simulations, and density functional calculation. We experimentally and theoretically characterize momentum-conserving single- and two-phonon electron-phonon scatte…
We study the effect of torsional deformations on the electronic properties of single-walled transition metal dichalcogenide (TMD) nanotubes. In particular, considering forty-five select armchair and zigzag TMD nanotubes, we perform symmetry-adapted Kohn-Sham density functional theory calculations to determine the variation in bandgap and effective mass of charge carriers with twist. We find that metallic nanotubes remain so even after deformation, whereas semiconducting nanotubes experience a decrease in bandgap with twist -- originally direct bandgaps become indirect -- resulting in semicondu…
A metallic CrS$_2$ phase bridging the gap between two- and three-dimensional dichalcogenides
CNRS（法国国家科学研究中心）；MNHN（法国国家自然历史博物馆）；UNICAEN（卡昂大学）；ENSICAEN（高等师范学院卡昂分校）；Laboratoire CRISMAT UMR CNRS 6508（CRISMAT实验室 (UMR CNRS 6508)）；Laboratoire de Physique des Solides（固体物理实验室）
Density functional calculations are carried out to study the symmetry and substitution-driven electronic phase transition in BaPb$_{1-x}$Sn$_x$O$_3$. Two end members BaSnO$_3$ and BaPbO$_3$, are found to be insulating and metallic, respectively. In the latter case, the metallicity arises with the presence of an electron pocket, formed by Pb-s dominated conduction band edge, and a hole pocket formed O-p dominated valence bands. While electron carriers are found to be highly mobile, the hole carriers are localized. Our study reveals that an insulating phase can be realized in the metallic cubic …
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the equilibrium geometry and electronic structure of MoO3/MoS2 and MoO2/MoS2 bilayers. Our results indicate that, besides a rigid band shift associated with charge transfer, the presence of molybdenum oxide modifies the electronic structure of MoS2 very little. We find that the charge transfer in the bilayer provides a sufficient degree of hole doping to MoS2, resulting …
We report anomalous physical properties of single-crystalline FeSi over a wide temperature range 1.8-400 K. X-ray diffraction, specific heat, and magnetization measurements indicate that the FeSi crystals synthesized in this study are of high quality with a very low concentration of magnetic impurities ($\sim$0.01$\%$). The electrical resistivity $ρ$($T$) can be described by activated behavior with an energy gap $Δ$ = 57 meV between 67 K and 150 K. At temperatures below 67 K, $ρ$($T$) is significantly lower than an extrapolation of the activated behavior, and the Hall coefficient and magneto-r…
While new species and properties of two-dimensional (2D) materials are being reported with extraordinary regularity, a significant bottleneck in the field is the ability to controllably process material into working devices. We report a chemical vapor deposition process to selectively grow 2D material in a deterministic manner around lithographically defined bulk metallic patterns which concurrently provide as-grown contacts to the material. Monolayer films, with lateral extent of up to hundreds of microns are controllably grown on and around patterned regions of transition metals. By using di…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density functional calculations employing the LDA, PBE, PW91, WC, AM05, PBEsol and HSE06 exchange-correlation functionals. Diffusion Monte Carlo predicts a transition pressure of 14.0 +- 1.0 GPa slightly above the experimentally observed transition pressure range of 11.3 to 12.6 GPa. The HSE06 hybrid functional predicts a transition pressure of 12.4 GPa in excellent agre…
Strain engineering in single-layer semiconducting transition metal dichalcogenides aims to tune their bandgap energy and to modify their optoelectronic properties by the application of external strain. In this paper we study transition metal dichalcogenides monolayers deposited on polymeric substrates under the application of biaxial strain, both tensile and compressive. We can control the amount of biaxial strain applied by letting the substrate thermally expand or compress by changing the substrate temperature. After modelling the substrate-dependent strain transfer process with a finite ele…
Post-synthesis separation between metallic (m-SWNTs) and semiconducting (s-SWNTs) singlewall carbon nanotubes (SWNTs) is remaining a challenging process for the reliable fabrication of high performance electronic devices. Gel agarose chromatography is emerging as an efficient and large scale separation technique. However, the full (100%) separation of m-SWNTs and s-SWNTs has not been reached yet, mainly due to the lack of understanding of the separation mechanism. Here we study the temperature effect on the separation via gel agarose chromatography by varying the separation process temperature…
Transition metal dichalcogenides have recently emerged as promising two-dimensional materials with intriguing electronic properties. Existing calculations of intrinsic phonon-limited electronic transport so far have concentrated on the semicondcucting members of this family. In this paper we extend these studies by investigating the influence of electron-phonon coupling on the electronic transport properties and band renormalization of prototype inherent metallic bulk and monolayer TaS$_2$. Based on density functional perturbation theory and semi-classical Boltzmann transport calculations, pro…
We have assigned the chirality of the internal tubes of double walled carbon nanotubes grown by catalytic chemical vapor deposition using the high sensitivity of the radial breathing mode (RB) in inelastic light scattering experiments. The deduced chirality corresponds to several semiconducting and only two metallic internal tubes. The RB modes are systematically shifted to higher energies when compared to theoretical values. The difference between experimental and theoretical energies of the RB modes of metallic tubes and semiconducting tubes are discussed interms of the reduced interlayer di…
Half-Heusler compounds with 18 valence electrons per unit cell are well-known non-magnetic semiconductors. Employing first-principles electronic band structure calculations, we study the interface properties of the half-Heusler heterojunctions based on FeVSb, CoTiSb, CoVSn, and NiTiSn compounds, which belong to this category of materials. Our results show that several of these heterojunction interfaces become not only metallic but also magnetic. The emergence of spin-polarization is accompanied by the formation of two-dimensional electron gas (2DEG) or hole gas (2DHG) at the interface. We qual…
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when having a large number of atoms. Here, we present a set of Slater-Koster parameters for a tight-binding model that accurately reproduce the structure and the orbital character of the valence and conduction ba…
The pentatellurides, ZrTe5 and HfTe5 are layered compounds with one dimensional transition-metal chains that show a never understood temperature dependent transition in transport properties as well as recently discovered properties suggesting topological semimetallic behavior. Here we show that these materials are semiconductors and that the electronic transition is due to a combination of bipolar effects and different anisotropies for electrons and holes. We report magneto-transport properties for two kinds of ZrTe5 single crystals grown with the chemical vapor transport (S1) and the flux met…
High-entropy alloys (HEAs), which have been intensely studied due to their excellent mechanical properties, generally refer to alloys with multiple equimolar or nearly equimolar elements. According to this definition, Si-Ge-Sn alloys with equal or comparable concentrations of the three Group IV elements belong to the category of HEAs. As a result, the equimolar elements of Si-Ge-Sn alloys likely cause their atomic structures to exhibit the same core effects of metallic HEAs such as lattice distortion. Here we apply density functional theory (DFT) calculations to show that the SiGeSn HEA indeed…
Monolayer (ML) transition-metal dichalcogenides exist in different phases, such as the hexagonal (2H) and distorted octahedral or monoclinic (1T') phases. The different structures show vastly different properties. For example, the 2H MoTe2 ML is a direct-gap semiconductor while 1T' MoTe2 is a semi-metal. It has been suggested that the formation energies between 2H and 1T' MoTe2 differ very little, so there is a high chance to tune the structures of MoTe2 and thereby to bring in new applications such as phase-change electronics. In this work, we report growth of both 2H and 1T' MoTe2 ML by mole…
Self-Aligned Metallic-Semiconducting Phosphorus Nanoarrays Driven by Facet Engineering
Centro de Física de Materiales CSIC/UPV-EHU（巴斯克大学材料物理中心）；ALBA Synchrotron Light Source（阿尔巴同步辐射光源）；Nanomaterials and Nanotechnology Research Center (CINN), CSIC-UNIOVI-PA（纳米材料与纳米技术研究中心）；Department of Electrical and Computer Engineering, University of California Los Angeles（加州大学洛杉矶分校电气与计算机工程系）；Departamento de Física Aplicada, Universidad del País Vasco UPV-EHU（巴斯克大学应用物理系）；Helmholtz-Zentrum Berlin für Materialien und Energie（柏林亥姆霍兹材料与能源中心）；St. Petersburg State University（圣彼得堡国立大学）；Moscow Institute of Physics and Technology（莫斯科物理技术学院）；Consiglio Nazionale delle Ricerche – Istituto Officina dei Materiali (IOM)（国家研究委员会材料研究所）
The electronic properties of two-dimensional materials such as graphene are extremely sensitive to their environment, especially the underlying substrate. Planar van der Waals bonded substrates such as hexagonal boron nitride (hBN) have been shown to greatly improve the electrical performance of graphene devices by reducing topographic variations and charge fluctuations compared to amorphous insulating substrates}. Semiconducting transition metal dichalchogenides (TMDs) are another family of van der Waals bonded materials that have recently received interest as alternative substrates to hBN fo…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible electronic and optoelectronic devices. In this study, we characterize the mechanical response of monolayer group VI TMDs to large elastic deformation using first-principles density functional theory calculations. We find that the ultimate strength and the overall stress response of these 2D materials is strongly influenced by their chemical composition and loading di…
The manipulation of two-dimensional materials via their dielectric environment offers novel opportunities to control electronic as well as optical properties and allows to imprint nanostructures in a non-invasive way. Here we asses the potential of monolayer semiconducting transition metal dichalcogenides (TMDCs) for Coulomb engineering in a material realistic and quantitative manner. We compare the response of different TMDC materials to modifications of their dielectric surrounding, analyze effects of dynamic substrate screening, i.e. frequency dependencies in the dielectric functions, and d…
Lanthanum nitride (LaN) has attracted research interest in catalysis due to its ability to activate the triple bonds of N$_2$ molecules, enabling efficient and cost-effective synthesis of ammonia from N$_2$ gas. While exciting progress has been made to use LaN in functional applications, the electronic character of LaN (metallic, semi-metallic, or semiconducting) and magnitude of its band gap have so far not been conclusively determined. Here, we investigate the electronic properties of LaN with hybrid density functional theory calculations. In contrast to previous claims that LaN is semi-meta…
The typical two-dimensional semiconductors, group \uppercase\expandafter{\romannumeral3A} chalcogenides, have garnered tremendous interest for their outstanding electronic, mechanical, and chemical properties. However, so far, there have been almost no reports on boron monosulfides (BS) binary material. Here, four two-dimensional BS sheets, namely the $α$-, $β$-, $γ$-, and $δ$-BS sheets, are proposed and discussed from $\emph{ab initio}$ calculations. State-of-the-art first-principles calculations reveal all these structures are thermally and dynamically stable, indicating the potential for su…
The orbital and spin magnetic properties of iron inside transforming metallic and semiconducting 1D carbon nanotube hybrids are studied by means of local x-ray magnetic circular dichroism (XMCD) and bulk superconducting quantum interference device (SQUID) measurements. Nanotube hybrids are initially ferrocene filled single-walled carbon nanotubes (SWCNT) of different metallicities. After a high temperature nanochemical reaction ferrocene molecules react with each other to form iron nano clusters. We show that the ferrocenes molecular orbitals interact differently with the SWCNT of different me…
One-dimensional grain boundaries of two-dimensional semiconducting {\MX} (M= Mo,W; X=S,Se) transition metal di-chalcogenides are typically metallic at room temperature. The metallicity has its origin in the lattice polarization, which for these lattices with $D_{3h}$ symmetry is a topological invariant, and leads to one-dimenional boundary states inside the band gap. For boundaries perpendicular to the polarization direction, these states are necessarily 1/3 occupied by electrons or holes, making them susceptible to a metal-insulator transition that triples the translation period. Using densit…
The transport and optical properties of semiconducting transition metal dichalcogenides around room temperature are dictated by electron-phonon scattering mechanisms within a complex, spin-textured and multi-valley electronic landscape. The relative positions of the valleys are critical, yet they are sensitive to external parameters and very difficult to determine directly. We propose a first-principle model as a function valley positions to calculate carrier mobility and Kerr rotation angles. The model brings valuable insights, as well as quantitative predictions of macroscopic properties for…
