相关论文: Hexagonal Ti2B2 monolayer: A Promising Anode Mater…
In order to overcome the disadvantages of MgH2 towards its applications in on-board hydrogen storage, first principle calculations have been performed for Ti (2+, 3+, and 4+) substituted MgH2. Our calculated enthalpy of formation and H site…
Dielectrics are insulating materials used in many different electronic devices and play an important role in all of them. Current advanced electronic devices use dielectric materials with a high dielectric constant and avoid high leakage…
A novel WS2-graphite dual-ion battery (DIB) is developed by combining together a conventional graphite cathode and high-capacity few-layer WS2 flakes anode. The WS2 flakes are produced by exploiting wet-jet milling (WJM) exfoliation, which…
We prepared Na$_x$TO$_2$ (T = Mn, Co) nanostructures to use as cathode material in Na-ion batteries. The Rietveld refinement of x-ray diffraction data confirms the hexagonal symmetry. Scanning and transmission electron microscopy…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
The niobium oxide polymorph T-Nb2O5 has been extensively investigated in its bulk form especially for applications in fast-charging batteries and electrochemical (pseudo)capacitors. Its crystal structure that has two-dimensional (2D) layers…
Most recent exciting experimental advances introduced buckled and flat borophene nanomembranes as new members to the advancing family of two-dimensional (2D) materials. Borophene, is the boron atom analogue of graphene with interesting…
Silicon anodes hold great promise for next-generation Li-ion batteries. The main obstacle to exploiting their high performance is the challenge of linking experimental observations to atomic structures due to the amorphous nature of Li-Si…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
LaCo2B2 with a ThCr2Si2-type structure composed of alternately stacked La and CoB layers exhibits metallic electrical conductivity and Pauli paramagnetic behavior down to 2K. Bulk superconductivity with a Tc of ~4K emerges upon substitution…
Comparison is made of the electronic structure of the little-studied layered transition metal oxide LiNbO$_2$ with that of Na$_x$CoO$_2$, which has attracted tremendous interest since superconductivity was discovered in its hydrate.…
Hydrogen storage remains a key challenge for the development of a sustainable hydrogen energy system, where materials must satisfy requirements on storage capacity, thermodynamics, kinetics, and reversibility. Complex borohydrides are…
Recently, two-dimensional Nb$_2$C has garnered increasing attention due to its functional-group-dependent superconductivity, both experimentally and theoretically. In contrast to the halogen and chalcogen additives that have been the main…
Nanomaterials are anticipated to be promising storage media, owing to their high surface-to-mass ratio. The high hydrogen capacity achieved by using graphene has reinforced this opinion and motivated investigations of the possibility to use…
We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a…
Lateral superlattices in 2D materials are emerging as a powerful platform for exploring novel quantum phenomena, which can be realized through the proximity coupling in forming moir\'e pattern with another layer. This approach, however, is…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) are prospective materials for quantum devices owing to their inherent 2D confinements. They also provide a platform to realize even lower-dimensional in-plane electron…
Two-dimensional monolayer transition metal dichalcogenides (TMDs) have unique optical and electronic properties for applications pertaining to field effect transistors, light emitting diodes, photodetectors, and solar cells. Vertical…
We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se). For M = Mo, Cr, W;…
Two dimensional (2D) crystal heterostructures are shown to possess a unique opportunity for novel THz nonlinear devices. In contrast to the oxide tunneling barrier, the uniformity of 2D insulators in the thickness control provides an ideal…