Related papers: Single-Layer Di-titanium oxide Ti2O MOene: Multifu…
The chemical bonding within the transition-metal carbide materials MAX phase Ti3AlC2 and MXene Ti3C2Tx is investigated by X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies. MAX…
The ability to control waves at the nanoscale has attracted considerable attention to ultrathin metasurface lenses (metalenses) in optical imaging and encryption systems. We propose an approach to active tuning metasurfaces by integrating…
Two-dimensional (2D) transition-metal carbides and nitrides (MXenes) show impressive performance in applications, such as supercapacitors, batteries, electromagnetic interference shielding, or electrocatalysis. These materials combine the…
A potential application of two-dimensional (2D) MXenes, such as Ti2CTx and Ti3C2Tx, is energy storage devices, such as supercapacitors, batteries, and hydride electrochemical cells, where intercalation of ions between the 2D layers is…
Ultrafast nonlinear optical (NLO) response, fast carrier recovery, broadband absorption, and resistance to radiation and heat make 2D materials promising for photonic technologies. However, low electronic conductivity and carrier…
Currently, superconductivity in two-dimensional (2D) materials is a hot topic of research owing to their potential technological applications. Here, we report observation of superconductivity in a 2D Nb2C MXene with transition temperature…
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to…
In layered LiNixMnyCozO2 cathode material for lithium-ion batteries, the spins of transition metal (TM) ions construct a two-dimensional triangular networks, which can be considered as a simple case of geometrical frustration. By performing…
Functionalities in crystalline materials are determined by 3-dimensional collective interactions of atoms. The confinement of dimensionality in condensed matter provides an exotic research direction to understand the interaction of atoms,…
Batteries are the most abundant form of electrochemical energy storage. Lithium and sodium ion batteries account for a significant portion of the battery market, but high-performance electrochemically active materials still need to be…
We show the effect of Cl and S functionalization on the superconducting properties of layered (bulk) and monolayer niobium carbide (Nb$_2$C) MXene crystals, based on first-principles calculations combined with Eliashberg theory. For the…
High electronic transport and reasonable chemical stability of molybdenum disulfide (MoS$_2$) make it very suitable for electrochemical applications. However, its energy storage capacity is still low compared with other nanostructures. In…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
Indium tin oxide (Sn-doped In$_2$O$_{3-\delta}$ or ITO) is an interesting and technologically important transparent conducting oxide. This class of material has been extensively studied for decades, with research efforts focusing on the…
Transition metal dichalcogenide (TMD) bilayers have recently emerged as a robust and tunable moir\'e system for studying and designing correlated electron physics. In this work, by combining large-scale first principle calculation and…
Monolayer molybdenum trioxide (MoO$_3$) is an emerging two-dimensional (2D) material with high electrical conductivity. Using first-principles calculations and a Boltzmann transport theoretical framework, we predict record low…
Janus MXenes, a new category of two-dimensional (2D) materials, shows promising potential for advances in optoelectronics, spintronics and nanoelectronics. Our theoretical investigations not only provide interesting insights but also…
Two-dimensional (2D) magnetic semiconductors are a key focus in developing next-generation information storage technologies. MXenes, as emerging 2D early transition metal carbides and nitrides, offer versatile compositions and tunable…
In this study, we employ first-principles density functional theory (DFT) calculations to investigate the electrochemical properties of Nb2C and Nb2CO2 MXenes as potential anode materials for sodium-ion (SIBs) and lithium-ion batteries…
Since the discovery of MgB2 with Tc=39K, various metal diborides of MB2 have been intensively studied to find possible conventional high-temperature superconductors. A possible 2D structure of the metal diboride has been shown to be in the…