Related papers: OH terminated two-dimensional transition metal car…
Tuning the electronic and magnetic properties of a material through strain engineering is an effective strategy to enhance the performance of electronic and spintronic devices. Recently synthesized two-dimensional transition metal carbides…
Two-dimensional (2D) MXenes are a rapid growing family of 2D materials with rich physical and chemical properties where their surface termination plays an essential role. Among the various 2D MXenes, functionalization of the…
Hydrogen, crucial for the green energy transition, poses a challenge due to its tendency to degrade surrounding wall materials. To harness hydrogen's potential, it is essential to identify materials' parameter(s) that modulate…
Ti-based two-dimensional transition-metal carbides (MXenes) have attracted attention due to their superior properties and are being explored across various applications1,2. Despite their versatile properties, superconductivity has never…
The properties of MXenes, a new group of quasi-two-dimensional d-metal carbide or nitride nanomaterials derived by chemical exfoliation from the MAX phases, can be very sensitive to the presence of surface functional groups. Herein, the…
MXenes with versatile chemistry and superior electrical conductivity are prevalent candidate materials for energy storage and catalysts. Inspired by recent experiments of hybridizing MXenes with carbon materials, here we theoretically…
The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2,…
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…
As emerging atomically ultrathin metal compounds, MXenes show great promise for catalysts and nanoelectronics applications due to the abundant surface terminations and high metallic conductivity. However, the tendency of the interlayer…
MXenes are a class of 2D/layered materials which are highly conductive, hydrophilic, have a large electrochemical surface area and are easily processible into electrodes for energy applications. Since the discovery of MXenes over ten years…
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen…
Identifying the existence of specific functional groups in MXenes is a difficult topic that has perplexed researchers for a long time. We show in this paper that in the case of magnetic MXenes, the magneto-transport properties of the…
This letter predicts unprecedented order-to-disorder transition behaviors in multicomponent MXenes using an integrated and improved first-principles Monte Carlo (MC) framework. The improvements include (i) structural relaxation and (ii)…
Although two-dimensional transition metal carbides and nitrides (MXenes) have fantastic physical and chemical properties as well as wide applications, it remains challenging to produce stable MXenes due to their rapid structural…
Two-dimensional MXenes are promising solid lubricants, but the roles of compositional complexity and surface chemistry in governing interfacial friction remain unclear. Here, we systematically investigate the adhesion and friction behaviors…
MXenes are technologically interesting 2D materials that show potential in numerous applications. The properties of the MXenes depend at large extent on the selection of elements that build the 2D MX-layer. Another key parameter for tuning…
MXenes are a family of two-dimensional (2D) carbides and nitrides that display extraordinary electrical, optical, chemical, and electrochemical properties. There is a perception that MXenes are unstable and degrade quickly, limiting…
Based on density functional theory calculations, we investigated the two-dimensional in-plane ordered MXene (i-MXenes), focusing particularly on the magnetic properties. It is observed that robust two-dimensional magnetism can be achieved…
MXenes are a rapidly growing family of 2D materials that exhibit a highly versatile structure and composition, allowing for significant tuning of the material properties. These properties are, however, ultimately limited by the surface…
The work reports nonmagnetic behavior (0.04 $\mu$B) in two-dimensional (2D) V2C-OF MXene and ferromagnetism in MnO$_2$ adsorbed V2C-OF MXene. The density functional theory (DFT) calculations were carried out to study the magnetic moments of…