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PdTe2 has been synthesized with controllable thickness down to the monolayer limit. Based on first-principles calculations within the fully anisotropic Migdal-Eliashberg framework, this work reveals that alkali-metal intercalation markedly…
Atomically thin materials, like semiconducting transition metal dichalcogenides (S-TMDs), are highly sensitive to the environment. This opens up an opportunity to externally control their properties by changing their surroundings. We…
Thiol-based self-assembled monolayers (SAMs) on gold surfaces are one of the fundamental building blocks of molecular electronics. The strong chemical affinity of the gold and sulfur (Au-S) enables the formation of close-packed SAMs, but it…
Binary transition metal chalcogenides have attracted increasing attention for their unique structural and electronic properties. High pressure is powerful tool for tuning their crystal structure and electronic structure away from their…
Transition metal dichalcogenides (TMD) monolayers, holding potential as good sunlight absorbers, are promising materials for next-generation optoelectronic devices. They may enable ultrathin photovoltaic(PV) devices thanks to their…
Recently, nonlinear hybrid metasurface comes into an attractive new concept in the research of nanophotonics and nanotechnology. It is composed of semiconductors with an intrinsically large nonlinear susceptibility and traditional plasmonic…
Structural phase transitions between semiconductors and topological insulators have rich applications in nanoelectronics but are rarely found in two-dimensional (2D) materials. In this work, by combining ab initio computations and…
Understanding the interface between metals and two-dimensional materials is critical for their application in electronics and for the development of metal-mediated exfoliation of large area monolayers. Studying the intricate interactions at…
Dense layers of overlapping three-dimensional (3D) gold nanodendrites characterized by high specific surfaces as well as by abundance of sharp edges and vertices creating high densities of SERS hotspots are promising substrates for…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
Employing density functional theory-based methods, we investigate monolayer and bilayer structures of hexagonal SnS$_{2}$, which is recently synthesized monolayer metal dichalcogenide. Comparison of 1H and 1T phases of monolayer SnS$_{2}$…
Two-dimensional (2D) high-temperature ferromagnetic materials are important for spintronic application. Fortunately, a highly-air-stable PdSe$_2$ monolayer semiconductor has been made through exfoliation from the layered bulk material. It…
The targeted and efficient CO2 reduction remains an appealing option to capture CO2 from the atmosphere and transform it into value-added chemicals. The formation of methylene and subsequent dimerization to ethylene is one possible step in…
We study the conversion of bulk Se and Te, consisting of intertwined a helices, to structurally very dissimilar, atomically thin two-dimensional (2D) layers of these elements. Our ab initio calculations reveal that previously unknown and…
The recent discovery of high-temperature superconductivity in single-layer iron selenide has generated significant experimental interest for optimizing the superconducting properties of iron-based superconductors through the lattice…
Single-layer transition metal dichalcogenide (TMD) WSe2 has recently attracted a lot of attention because it is a 2D semiconductor with a direct band-gap. Due to low doping levels it is intrinsic and shows ambipolar transport. This opens up…
For ethylene carbonate on the (100) surface of lithium, we calculate the adsorption energy in two binding motifs as well as the barrier height for a ring-opening decomposition reaction. We validate a scheme for producing results in the…
Atomically thin MoS2 is a promising material for field-effect transistors (FETs) and electronic devices. However, traditional photolithographic processes introduce surface contamination to 2D materials, leading to poor electrical contacts…
Binary metal sulfides are potential material family for exploring high Tc superconductors under high pressure. In this work, we study the crystal structures, electronic structures and superconducting properties of the Lu-S system in the…
Recently synthesized novel phase of germanium selenide ({\gamma}-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in exploring its potential for thermoelectric applications.…