Related papers: Predicting A Novel Phase of 2D SiTe$_2$
Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…
By using first-principles calculations, we propose that ZrSiO can be looked as a three-dimensional (3D) oxide weak topological insulator (TI) and its single layer is a long-sought-after 2D oxide TI with a band gap up to 30 meV. Calculated…
Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating…
We report a novel quasi-two dimensional compound of EuTe4 hosting charge density waves (CDW) instability. The compound has a crystallographic structure in a orthorhombic space group Pmmn (No.59) with cell parameters a = 4.6347(2){\AA}, b =…
The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB$_2$(0001) surface, has been studied by first-principles calculations. A particular…
So far, several transition metal dichalcogenides (TMDCs) based two-dimensional (2D) topological insulators (TIs) have been discovered, all of them based on a tetragonal lattice. However, in 2D crystals, the hexagonal rather than the…
Nickel ditelluride (NiTe2) is a newly identified Type-II Dirac semimetal, showing novel characteristics in electronic transport and optical experiments. In this study, we explored the nonlinear optical properties of two-dimensional NiTe2…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
While 2D materials attract considerable interests for their exotic electronic and mechanical properties, their phase behaviour is still largely not understood. This work focuses on (Mo:Ti)S$_2$ binary alloys which have captured the interest…
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
Free-standing and well-ordered two-dimensional (2D) silica monolayers with tetrahedral (T-silica) and octahedral (O-silica) building blocks are found to be stable by first principles calculations; T-silica is formed by corner-sharing SiO4…
We study the phase stability, mechanical, electronic, optical properties and Vicker's hardness of the newly predicted layered compound V4SiC3 using the first-principles method. This hypothetical compound is found to possess higher bulk…
The charge density wave (CDW) in 1T-TiSe2 accompanied by the periodic lattice distortion has a nontrivial symmetry configuration. The symmetry is important as an indication of the mechanism and a cue for experimental probes. We examine the…
Topological insulators have been studied intensively over the last decades. Among these materials, three-dimensional (3D) zirconium pentatelluride (ZrTe$_5$) stands out as one of the most intriguing for both theoretical and experimental…
Group-5 transition metal ditellurides $M$Te$_2$ ($M$ = V, Nb, Ta) are unique CdI$_2$-type layered materials that exhibit peculiar quasi-one-dimensional intralayer superstructures, known as ribbon-chains and butterfly-like clusters of $M$…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
Layered two-dimensional (2D) materials display great potential for a range of applications, particularly in electronics. We report the large-scale synthesis of thin films of platinum diselenide (PtSe2), a thus far scarcely investigated…
In recent years, researchers have manifested their interest in the two-dimensional (2D) mono-elemental materials of group-VI elements because of their excellent optoelectronic, photovoltaic and thermoelectric properties. Despite the…
Since the discovery of pressure-induced superconductivity in the two-leg ladder system BaFe$_2X_3$ ($X$=S, Se), with the 3$d$ iron electronic density $n = 6$, the quasi-one-dimensional iron-based ladders have attracted considerable…
Polymorphic phases and collective phenomena - such as charge density waves (CDWs) - in transition metal dichalcogenides (TMDs) dictate the physical and electronic properties of the material. Most TMDs naturally occur in a single given…