Related papers: New Group V Elemental Bilayers: A Tunable Structur…
Searching for novel two-dimensional (2D) materials is highly desired in the field of nanoelectronics. We here propose a new 2D crystal barium tri-arsenide ($\mathrm{BaAs_3}$) with a series of encouraging functionalities. Being kinetically…
Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of…
Vertically stacked heterojunctions have garnered significant attention for their tunable electronic structures and photocatalytic performance, making them promising candidates for next-generation nanodevices. Using first-principles…
We develop an atomistic, nearest-neighbor sp3s* tight-binding Hamiltonian to investigate the electronic structure of dilute bismide alloys of GaP and GaAs. Using this model we calculate that the incorporation of dilute concentrations of Bi…
Materials with ring-shaped electronic bands are promising thermoelectric candidates, since their unusual dispersion shape is predicted to give large power factors. While previous calculations of these materials have relied on the assumption…
The structural and electronic properties of interfaces between beta-SiC and III-V semiconductors are studied by first-principles calculations. Favorable bonding configurations are found to form between Si-V and C-III (model A) for BN, AlN,…
An incommensurate modulated structure was found recently in a light group V element phosphorous in the phase P-IV stable in the pressure range 107-137 GPa. We consider configurations of the Brillouin zone and Fermi sphere within a…
Based on first-principles study, we report the finding of a new topological semimetal LiBaBi in half-Heusler phase. The remarkable feature of this nonmagnetic, inversion-symmetry-breaking material is that it consists of only simple $s$- and…
Two new transition-metal tellurium oxy-chlorides of the general formula Ni_5(TeO_3)_4X_2 (X=Cl, Br) have been isolated during the investigation of the ternary phase diagram NiO-NiCl2-TeO2. They crystallize in the monoclinic system, space…
Two-dimensional materials with a proper band gap and high carrier mobility are urgently desired in the field of nanoelectronics. We propose a novel two-dimensional crystal monolayer $\mathrm{TlP_5}$, which is dynamically and…
We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). The density of states (DOS) and electronic band structure…
Recent interest in point and line node semimetals has led to the proposal and discovery of these phenomena in numerous systems. Frequently, though, these nodal systems are described in terms of individual properties reliant on specific…
Metals with kagome lattice provide bulk materials to host both the flat-band and Dirac electronic dispersions. A new family of kagome metals is recently discovered in AV6Sn6. The Dirac electronic structures of this material need more…
Unlike the spin-1/2 fermions, the Lieb and Dice lattices both host triply-degenerate low-energy excitations. Here, we discuss Moir\'e structures involving twisted bilayers of these lattices, which are shown to exhibit a tunable number of…
We employ an ab-initio structure search algorithm to explore the configurational space of Bi in quasi two dimensions. A confinement potential restricts the movement of atoms within a pre-defined thickness during structure search…
Due to increased interest in the unusual magnetic and transport behavior of MnSi and its possible relation to its crystal structure (B20) which has unusual coordination and lacks inversion symmetry, we provide a detailed analysis of the…
In recent years, the exotic properties of topological semimetals (TSMs) have attracted great attention and significant efforts have been made in seeking for new topological phases and material realization. In this work, we propose a new…
In two-dimensional materials electronic band contacts often give non-trivial contribution to materials topological properties. Besides band contacts at high-symmetry points (HSP) in the Brillouin zone (BZ), like those in graphene, there are…
Zigzag nanoribbons of monolayer graphene-like two-dimensional materials host spontaneous edge magnetism at the zigzag terminations, whose configuration controls the band gap. In this article, the edge magnetism of zigzag nanoribbons of…
Two-dimensional moir\'e materials offer a powerful, twist-tunable platform for engineering electronic bands and correlations, though most studies to date have focused on small twist angles where flat bands arise from symmetry-pinned…