Related papers: Predicting Stable Phase Monolayer Mo$_2$C (MXene),…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
In the recent years, three-dimensional (3D) high-temperature superconductors at ultrahigh pressure have been reported, typical examples are the polyhydrides H$_{3}$S, LaH$_{10}$, and YH$_{9}$, etc. To find high-temperature superconductors…
MXenes and MBenes, which are two-dimensional (2D) transition metal carbides/nitrides and borides, have been extensively studied for their impressive properties. Recently, we reported a family of transition metal sulfides MSene (M2S) with…
We propose a new family of two-dimensional (2D) metal-borocarbide clathrane superconductors, derived from three-dimensional (3D) MM$^\prime$B$_6$C$_6$ clathrates. First-principles calculations reveal that hydrogen passivation and surface…
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing,…
Monolayer Mo$_2$C is a new member of two-dimensional materials. Here the electronic structure and lattice dynamics of monolayer Mo$_2$C are calculated. According to the electron-phonon interaction, it is predicted that monolayer Mo$_2$C…
Monolayer group VI transition metal dichalcogenides have recently emerged as semiconducting alternatives to graphene in which the true two-dimensionality (2D) is expected to illuminate new semiconducting physics. Here we investigate…
Among the large variety of two-dimensional (2D) materials discovered to date, elemental monolayers that host superconductivity are very rare. Using ab initio calculations we show that recently synthesized gallium monolayers, coined…
Two-dimensional superconductors attract great interest both for their fundamental physics and for their potential applications, especially in the rapidly growing field of quantum computing. Despite intense theoretical and experimental…
Using first-principles calculations in combination with the Eliashberg formalism, we systematically investigated phonon-mediated superconductivity in two-dimensional (2D) metal-boride crystals, consisting of a boron honeycomb network doped…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
Transition-metal dichalcogenides open novel opportunities for the exploration of exciting new physics and devices. As a representative system, 2H-MoS$_2$ has been extensively investigated owing to its unique band structure with a large band…
The exploration of superconductivity in low-dimensional materials has attracted intensive attention for decades. Based on first-principles electronic structure calculations, we have systematically investigated the electronic and…
Coordination-related, two-dimensional (2D) structural phase transitions are a fascinating and novel facet of two-dimensional materials with structural degeneracies. Nevertheless, a unified theoretical account of these transitions remains…
Recently it was discovered that, under elevated pressures, MoB$_2$ exhibits superconductivity at a critical temperature, $T_c$, as high as 32 K. The superconductivity appears to develop following a pressure-induced structural transition…
The discovery of superconductivity in MgB$_2$ (\(T_c = 39\) K) \cite{nagamatsu2001superconductivity} established metal diborides (MB$_2$) as a promising class of conventional superconductors. Recent advances in fabrication techniques have…
Based on first-principles lattice dynamics and electron-phonon coupling calculations, B2C sheet is predicted to be a two-dimensional (2D) phonon-mediated superconductor with a relatively high transition temperature (Tc). The electron-phonon…
Two-dimensional materials are of interest for their exotic properties, for example, superconductivity, and highly tunability. Focusing on phonon-mediating superconductivity, one would propose to promote critical temperature by substituting…
Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M3(C6X6)2(X=NH, O, S). Motivated by the…
Superconductivity is a fascinating quantum phenomenon characterized by zero electrical resistance and the Meissner effect. To date, several distinct families of superconductors (SCs) have been discovered. These include three-dimensional…