Related papers: Pressure-Dependent Layer-by-Layer Oxidation of ZrS…
Aims: The long-term carbon cycle for planets with a surface entirely covered by oceans works differently from that of the present-day Earth because inefficient erosion leads to a strong dependence of the weathering rate on the rate of…
Much effort has been made to modify the properties of transition metal dichalcogenide layers via their environment as a route to new functionalization. However, it remains a challenge to induce large electronic changes without chemically…
We investigate the microscopic mechanism of the thermally induced ambient pressure ordered-disordered phase transitions of two zeolitic imidazolate frameworks of formula Zn(C$_3$H$_3$N$_2$)$_2$: a porous (ZIF-4) and a dense, non-porous…
We explore layered strongly correlated materials as a platform to identify and control unconventional heat transfer phenomena. We demonstrate that these systems can be tailored to sustain a wide spectrum of heat transport regimes, ranging…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
We unveil the diamondization mechanism of few-layer graphene compressed in the presence of water, providing robust evidence for the pressure-induced formation of 2D diamond. High-pressure Raman spectroscopy provides evidence of a phase…
Zn nanoclusters (NCs) are deposited by Low-energy cluster beam deposition technique. The mechanism of oxidation is studied by analysing their compositional and morphological evolution over a long span of time (three years) due to exposure…
We have studied the pressure-induced structural transition of ZnO nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transition from the fourfold coordination wurtzite to the sixfold…
We review recent experimental progresses on layered topological materials, mainly focusing on transitional metal dichalcogenides with various lattice types including 1T, Td and 1T' structural phases. Their electronic quantum states are…
Monolayer transition metal dichalcogenides are novel, gapped two-dimensional materials. Toward device applications, we consider MoS$_2$ layers on dielectrics, in particular in this work, the effect of vacancies on the electronic structure.…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
The electrochemical corrosion rate of Magnesium (Mg) and Mg alloys depends on the stability of the formed surface layer. Based on the Mg substrate, the oxide structure comprises a dense MgO/Mg(OH)2 mixture underneath a porous plate-like…
The co-occurrence of phase transitions with local and global order parameters, such as the entangled magnetization and topological invariant, is attractive but has been seldom realized experimentally. Here, by using high-pressure in-situ…
Tungsten, a plasma-facing material for future fusion reactors, may be exposed to air during abnormal operation or accidents. Only limited information is available on the evolution of related oxide phases. This work addresses the effect of…
The effects of oxygen flow speed and pressure on the iron and mild steel combustion are investigated experimentally and theoretically. The studied specimens are vertical cylindrical rods subjected to an axial oxygen flow and ignited at the…
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…
Using Car-Parrinello molecular dynamics calculations we investigate the behavior of the low-dimensional multiorbital Mott insulator TiOCl under pressure. We show that the system undergoes {\it two} consecutive phase transitions, first at…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
Oxygen conductors and transporters are important to several consequential renewable energy technologies, including fuel cells and syngas production. Separately, monolayer transition metal dichalcogenides (TMDs) have demonstrated significant…
We introduce a model that accounts for the bipolar resistive switching phenomenom observed in transition metal oxides. It qualitatively describes the electric field-enhanced migration of oxygen vacancies at the nano-scale. The numerical…