相关论文: Superconductivity and strain-enhanced phase stabil…
Inspired by recent experimental synthesis of the two-dimensional Janus material MoSH, we have performed extensive first-principles calculations to investigate the characteristics of all possible Janus two-dimensional transition metal…
We present a comprehensive first-principles investigation of the structural stability, vibrational characteristics, and superconducting properties of the Janus Ti2CSH monolayer. Janus MXene (JMXene) materials, such as Ti2CSH, have attracted…
Two-dimensional Janus hydrogenated transition metal chalcogenides provide an unusual platform where lattice instabilities, electron-phonon coupling, and superconductivity are strongly intertwined. Using first-principles calculations, we…
Two-dimensional Janus transition-metal chalcogenide -hydrides (2D-JTMCs) feature a three layered structure, with a central layer of transition metal atoms, with chalcogenides below and hydogens above. This asymmetry endows 2D-JTMCs with…
Tuning physical properties of transition metal dichalcogenide (TMD) monolayers by strain engineering have most widely studied, and recently Janus TMD monolayer MoSSe has been synthesized. In this work, we systematically study biaxial strain…
Due to their great potential in electronics, optoelectronics and piezoelectronics, Janus transition metal dichalcogenide (TMD) monolayers have attracted increasing research interest, the MoSSe of which with sandwiched S-Mo-Se structure has…
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…
The atomic-scale determination of hydrogen positions in MoSH monolayers remains experimentally challenging, and existing studies are confined to Janus-type configurations. Here, we combine high-throughput structural screening with…
Charge-density-wave (CDW) order and superconductivity often compete in low-dimensional materials, yet their interplay in Janus MXenes remains largely unexplored. Here, we present a comprehensive first-principles investigation of the…
Janus transition metal dichalcogenides (JTMDs) monolayers have emerged as a new paradigm to broaden the family of two-dimensional (2D) materials. Despite numerous theoretical predictions of JTMDs, their experimental realization remains…
Tungsten ditelluride (WTe2) has attracted significant attention due to its interesting electronic properties, such as the unsaturated magnetoresistance and superconductivity. Recently, it has been proposed to be a new type of Weyl…
Strong structural asymmetry is actively explored in two-dimensional (2D) materials, because it can give rise to many interesting physical properties. Motivated by the recent synthesis of monolayer $\mathrm{Si_2Te_2}$, we explore a family of…
Janus transition metal dichalcogenides (TMDs) lose the horizontal mirror symmetry of ordinary TMDs, leading to the emergence of additional features, such as native piezoelectricity, Rashba effect, and enhanced catalytic activity. While…
Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we…
Quantum dots (QDs) are nanoscale materials that exhibit unique electronic and optical properties due to quantum confinement effects, making them highly relevant for applications in catalysis, optoelectronics, and energy conversion. While…
We present a comprehensive first--principles study of the structural stability and superconducting behavior of Li$_2$PdH$_2$ under high pressure. Using random structure searching and phonon calculations, we identify a pressure--induced…
Recent developments in the 2D materials laid emphasis on finding the materials with robust properties for variety of applications including the energy harvesting. The recent discovery of Janus monolayers with broken symmetry has opened up…
Structural and superconducting transitions of layered van der Waals (vdW) hydrogenated germanene (GeH) were observed under high-pressure compression and decompression processes. GeH possesses a superconducting transition at critical…
Nonlinear optical properties, such as bulk photovoltaic effects, possess great potential in energy harvesting, photodetection, rectification, etc. To enable efficient light-current conversion, materials with strong photo-responsivity are…
Tetragonal Ta2Se is a layered, Ta-rich chalcogenide that departs from conventional MX2 transition-metal dichalcogenides by hosting dense Ta-Ta networks capped by Se square-net layers. Here, we present a unified first-principles…