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Principles of design to create dynamically stable transition metal, lanthanide, and actinide based low-dimensional borides are presented. A charge transfer analysis of donor metal atoms to electron deficient honeycombed B lattices allows to…
Hydrogen, a simple and magic element, has attracted increasing attention for its effective incorporation within solids and powerful manipulation of electronic states. Here, we show that hydrogenation tackles common problems in…
Bilayer borophene, very recently synthesized on Ag and Cu, possesses extremely flat large surface and excellent conductivity. Besides, the van der Waals gap of bilayer borophene can be intercalated by metal atoms, thereby tailoring the…
We report a configuration strategy for improving the thermoelectric (TE) performance of two-dimensional (2D) transition metal dichalcogenide (TMDC) WS2 based on the experimentally prepared WS2/WSe2 lateral superlattice (LS) crystal. On the…
A pair of Dirac points (analogous to a vortex-antivortex pair) associated with opposite topological numbers (with $\pm\pi$ Berry phases) can be merged together through parameter tuning and annihilated to gap the Dirac spectrum, offering a…
New candidate ground states at 1:4, 1:2, and 1:1 compositions are identified in the well-known Fe-B system via a combination of ab initio high-throughput and evolutionary searches. We show that the proposed oP12-FeB2 stabilizes by a break…
Structural-property relationship, the connection between materials' structures and their properties, is central to the materials research. Especially at reduced dimensions, novel structural motifs often generate unique physical…
An electrocatalyst is needed to efficiently lower the reaction barriers to produce hydrogen through the H2 evolution reaction (HER). Recently, two-dimensional transition metal dichalcogenides (2D TMDs), such as the pure 2D monolayer MoTe2…
The objective of this study is to evaluate the mechanical properties and energy absorption characteristics of the gyroid, dual-lattice and spinodoid structures, as biomimetic lattices, through finite element analysis and experimental…
We introduce two-dimensional borane, a single-layered material of BH stoichiometry, with promising electronic properties. We show that, according to Density Functional Theory calculations, two-dimensional borane is semimetallic, with two…
Novel phases of matter with unique properties that emerge from quantum and topological protection present an important thrust of modern research. Of particular interest is to engineer these phases on demand using ultrafast external stimuli,…
H$_2$ evolution reaction (HER) requires an electrocatalyst to reduce the reaction barriers for the efficient production of H$_2$. Platinum-group metal (PGM) elements such as Pt, Pd, etc. and their derivatives show excellent electrocatalytic…
The kagome lattice based on 3d transition metals is a versatile platform for novel topological phases hosting symmetry-protected electronic excitations and exotic magnetic ground states. However, the paradigmatic states of the idealized…
Establishing strong electron-correlations not only shed lights on overcoming the trade-off limitations for optimizing thermoelectric materials, but can also introduce new functionalities that extend the vision of conventional thermoelectric…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
Chemical activation of the intrinsically inert basal planes of transition metal dichalcogenides (TMDs) is crucial for developing high-efficiency electrocatalysts for energy technology applications. Here we report the discovery of an…
Weyl and Dirac (semi)metals in three dimensions have robust gapless electronic band structures. Their massless single-body energy spectra are protected by symmetries such as lattice translation, (screw) rotation and time reversal. In this…
We consider the $Sp(4)$ gauge theory coupled to $N_f=2$ fundamental and $n_f=3$ antisymmetric flavours of Dirac fermions in four dimensions. This theory serves as the microscopic origin for composite Higgs models with $SU(4)/Sp(4)$ coset,…
Increasing demands for renewable sources of energy has been a major driving force for developing efficient thermoelectric materials. Two-dimensional (2D) transition-metal dichalcogenides (TMDC) have emerged as promising candidates for…
It has been widely accepted that planar boron structures, composed of triangular and hexagonal motifs are the most stable two dimensional (2D) phases and likely precursors for boron nanostructures. Here we predict, based on ab initio…