Related papers: Theoretically proposed another stable polymorph of…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…
Two-dimensional (2D) layered magnets, such as iron chalcogenides, have emerged these years as a new family of unconventional superconductor and provided the key insights to understand the phonon-electron interaction and pairing mechanism.…
Penta-NiN2, a novel pentagonal 2D sheet with potential nanoelectronic applications, is investigated in terms of its lattice thermal conductivity, stability, and mechanical behavior. A deep learning interatomic potential (DLP) is firstly…
Quasi one dimensional materials provide a compelling platform where reduced dimensionality stabilizes intertwined topological and superconducting phases. Here we report superconductivity in a new Bi based quasi 1D compound, PtPb3Bi, which…
By means of extensive ab initio calculations, a new two-dimensional (2D) atomic material tin selenide monolayer (coined as tinselenidene) is predicted to be a semiconductor with an indirect gap (1.45 eV) and a high hole mobility (of order…
Three-dimensional pentamode metamaterials are artificial solids that approximately behave like liquids, which have vanishing shear modulus. Pentamodes have recently become experimental reality. Here, we calculate their phonon band…
Thanks to their unique properties single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However, the known 2-D semiconducting components, essentially…
In recent research, penta-graphene and penta-SiC2 have emerged as innovative 2D materials consisting exclusively of pentagons. However, there is still a significant gap in the theoretical characterization of these materials, which hinders…
The AM2Pn2 (A= Ca, Sr, Ba, Yb, Mg; M= Mn, Zn, Cd, Mg; and Pn=N, P, As, Sb, Bi) family of Zintl phases has been known as thermoelectric materials and has recently gained much attention for highly promising materials for solar absorbers in…
The structural, electronic and dynamical properties of a group of 2D germanium-based compounds, including GeC, GeN, GeO, GeSi, GeS, GeSe, and germanene, are investigated by employing first-principles calculations. The most stable structure…
A topological insulator possesses a bulk energy gap splitting the lowest empty band from the highest occupied electronic band. The electronic states at the surface (or edge in two dimensions), on the other hand, of a topological insulator…
Two-dimensional (2D) semiconductors are promising for low-power complementary metal oxide semiconductor (CMOS) electronics, which require ultrathin n- and p-type transistor channels. Among 2D semiconductors, WS2 is expected to have good…
We analyze the symmetry and topological features of a family of materials closely related to penta-graphene, derived from it by adsorption or substitution of different atoms. Our description is based on a novel approach, called topological…
Layered hexagonal Gamma--GeSe, a new polymorph of GeSe synthesized recently, shows strikingly high electronic conductivity in its bulk form (even higher than graphite) while semiconducting in the case of monolayer (1L). In this work, by…
Vivianite (Fe$_3$(PO$_4$)$_2$8H$_2$O) is a naturally occurring layered material with significant environmental and technological relevance. This work presents a comprehensive theoretical investigation of its two-dimensional (2D)…
Phenyl-disubstituted polyacetylene (PDPA) is an organic semiconductor which has been studied during the last years for its efficient photo-luminescence. In contrast, the molecular geometry, providing the basis for the electronic and optical…
Beta gallium oxide (\beta-Ga2O3) is an emerging ultrawide band gap (4.5 - 4.9 eV) semiconductor with attractive properties for future power electronics, optoelectronics, and sensors for detecting gases and ultraviolet radiation. \beta-Ga2O3…
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…
Recent progress in the synthesis and assembly of two-dimensional (2D) materials has laid the foundation for various applications of atomically thin layer films. These 2D materials possess rich and diverse properties such as layer-dependent…
Recent technological advances in controlling materials have developed methods to produce idealized two-dimensional (2D) electron systems such as heterogeneous interfaces, molecular-beam-epitaxy (MBE) grown atomic layers, exfoliated thin…