Related papers: Electronic and structural properties of V$_2$O$_5$…
BiVO3F is a promising material used in solar energy conversion systems. Here, we first report the calculated structural, electronic, and surface reaction properties using PBE and hybrid density functionals. We found it is a direct band gap…
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…
Low-dimensional multiferroicity, though highly scarce in nature, has attracted great attention due to both fundamental and technological interests. Using first-principles density functional theory, we show that ferromagnetism and…
There has been significant recent interest in layered solid-state materials containing an [M2O] square lattice layer (M = transition metal), particularly because [M2O] is the anti-type of the [CuO2] planes in the layered cuprate…
Multilayer van der Waals (vdWs) heterostructures assembled by diverse atomically thin layers have demonstrated a wide range of fascinating phenomena and novel applications. Understanding the interlayer coupling and its correlation effect is…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
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…
When the atomic layers in a non-centrosymmetric van der Waals structure slide against each other, the interfacial charge transfer results in a reversal of the structures spontaneous polarization. This phenomenon is known as sliding…
Use of electrode materials that show phase change behavior and hence drastic changes in electrochemical activity during operation, have not been explored for Li-ion batteries. Here we demonstrate the vanadium oxide (VO2) cathode that…
It is of critical importance to understand the mechanical properties change of electrode materials during lithium intercalation in the mechanical design of Li-ion batteries, for the purpose of the high reliability and safety in their…
Heavily doping graphene by intercalation can raise its Fermi level near an extended van Hove singularity, potentially inducing correlated electronic phases. Intercalation also modifies the band structure: dopants may hybridize with carbon…
Charge density waves (CDWs) with superconductivity, competing Fermi surface instabilities and collective orders, have captured much interest in two-dimensional van der Waals (vdW) materials. Understanding of CDW suppression mechanism, its…
Successful synthesis of the nitrogenated holey two-dimensional structures C2N (Nat. Commun. 2015, 6, 1-7) using simply wet-chemical reaction offer a cost-effective way to generate other 2D materials with novel optical and electronic…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
We have studied the electrochemical performance of the delta-5 boron monolayer as an anode material for alkali metal (AM) and alkali earth metal (AEM) ion batteries using density functional theory simulations. The electronic properties,…
The misfit oxide, Bi$_{2}$Ba$_{1.3}$K$_{0.6}$Co$_{2.1}$O$_{y}$, made of alternating rocksalt-structured [BiO/BaO] layers and hexagonal CoO$_{2}$ layers, was studied by angle-resolved photoemission spectroscopy. Detailed electronic structure…
The interfacial structure plays a critical role in modern optoelectronics. Currently multilayer electrodes are used to optimize the injection and lifetime properties. The choice of interlayer is not universal, with different effects for the…
Van der Waals (vdW) layered materials have drawn tremendous interests due to their unique properties. Atom intercalation in the vdW gap of layered materials can tune their electronic structure and generate unexpected properties. Here we…
Given increasing energy storage demands and limited natural resources of Li, K-ion batteries (KIBs) could be promising next-generation systems having natural abundance, similar chemistry and energy density. Here, we have investigated the…
Two-dimensional (2D) van der Waals (vdW) materials and their bilayers have stimulated enormous interests in fundamental researches and technological applications. Recently, a group of 2D vdW III2-VI3 materials with out-of-plane…