Related papers: Stable structures and electronic properties of per…
Two-dimensional (2D) materials are able to strongly confine light hybridized with collective excitations of atoms, enabling electric-field enhancements and novel spectroscopic applications. Recently, freestanding monolayers of oxide…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
Nowadays, designing and searching for materials with multiple functional characteristics are the key to achieving high-performance electronic devices. Among many candidates, two-dimensional multiferroic materials have great potential to be…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
2D van der Waals materials have rich and unique functional properties, but many are susceptible to corrosion under ambient conditions. Here we show that linear alkylamines are highly effective in protecting the optoelectronic properties of…
Achieving robust ferromagnetism and high conductivity in atomically thin oxide materials is critical for advancing spintronic technologies. Here, we report the growth of a highly conductive and ferromagnetic single monolayer SrRuO3 having a…
Halide perovskites have been extensively studied owing to their excellent optoelectronic properties and their unique lattice characteristics, that are very soft and anharmonic. Recent studies indicate the importance of a deep understanding…
Two-dimensional van der Waals (2D vdW) materials that display ferromagnetism and piezoelectricity have received increased attention. Despite numerous 2D materials have so far been reported as ferromagnetic, developing an air stable and…
Despite being successfully synthesized [Zhang $et$ $al.$, Nat. Mater. \textbf{20}, 1073 (2021)], the monolayer structure of stable hexagonal TiO$_2$ is unknown, and it is not even clear whether it can exist in a freestanding form. Through…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
Two-dimensional (2D) phase-change materials (PCMs) with moderate transition barriers and distinctly contrasting properties are highly desirable for multifunctional devices, yet such systems remain scarce. Using first-principles…
A monolayer of ZrO$_{2}$ has recently been grown on the Si(001) surface and shown to have ferroelectric properties, which signifies the realization of the lowest possible thickness in ferroelectric oxides [M. Dogan et al., Nano Lett., 18…
This study investigates the structural, mechanical, and electronic properties of novel two-dimensional (2D) pentaoctite (PO) monolayers composed of group-IV elements (PO-C, PO-Si, PO-Ge, and PO-Sn) using first-principles calculations.…
As the Si-based transistors scale down to atomic dimensions, the basic principle of current electronics, which heavily relies on the tunable charge degree of freedom, faces increasing challenges to meet the future requirements of speed,…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
Two-dimensional (2D) layered dielectrics offers a compelling route towards the design of next-generation ultimately compact nanoelectronics. Motivated by recent high-throughput computational prediction of LaO$X$ ($X$ = Br, Cl) as an…
Based on first-principles calculations, we have investigated the structural stability, electronic structures, and thermal properties of the monolayer XSi2N4 (X= Ti, Mo, W) and their lateral (LH) and vertical heterostructures (VH). We find…
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…
Nonlinear optical (NLO) phenomena such as harmonic generation, Kerr, and Pockels effects are of great technological importance for lasers, frequency converters, modulators, switches, etc. Recently, two-dimensional (2D) materials have drawn…
Layered CoO$_2$ is of great interest for its promising properties but is meta-stable in its bulk form. CoO$_2$ was synthesized by converting the quasi-one-dimensional crystal structure of bulk Ca$_3$Co$_2$O$_6$ via a hydrothermal treatment.…