Related papers: Single-Layer Di-titanium oxide Ti2O MOene: Multifu…
High-performance anodes for rechargeable Li-ion battery are produced by nanostructuring of the transition metal oxides on a conductive support. Here, we demonstrate a hybrid material of MnO2 directly grown onto fabrics of carbon nanotube…
In this work, we theoretically report a new large family of two-dimensional (2D) transition metal sulfides $M$$_{2}$S with MXene structure in 2H and 1T phases, which we name as MSene. Twenty-four out of fifty-eight MSenes are proved to be…
Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band…
2D-layered tin (II) oxide (SnO) has recently emerged as a promising bipolar channel material for thin-film transistors and complementary metal-oxide-semiconductor devices. In this work, we present a first-principles investigation of the…
Transition metal oxides are considered promising thermoelectric materials for harvesting high-temperature waste heat due to their stability, abundance and low toxicity. Despite their typically strong ionic character, they can exhibit…
Na, K and Ca-ion battery electrode materials with appropriate electrochemical properties are desirable candidates for replacing lithium-ion batteries (LIBs) because of their natural richness and low cost. Recently, MoO2 has been reported as…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrodes due to their ability to convert energy electrochemically…
Molybdenum Disulfide (MoS$_2$) has been recognized as a potential substitution of Platinum (Pt) for electrochemical hydrogen evolution reaction (HER). However, the broad adoption of MoS$_2$ is hindered by its limited number of active sites…
Current supercapacitors present several distinct limitations that severely inhibit the efficiency, power, and electrical capacitance of energy storage devices. Supercapacitors present an exciting prospect that has countless applications in…
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,…
Recently, two-dimensional (2D) transition metal carbides and nitrides, namely, MXenes have attracted lots of attention for electronic and energy storage applications. Due to a large spin-orbit coupling (SOC) and the existence of a…
Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
Transition metal dichalcogenide monolayers are promising candidates for exploring new electronic and optical phenomena and for realizing atomically thin optoelectronic devices. They host tightly bound electron-hole pairs (excitons) that can…
The two-dimensional compound group of MXenes, which exhibit unique optical, electrical, chemical, and mechanical properties, are an exceptional class of transition metal carbides and nitrides. In addition to traditional applications in…
Transition metal nitrides are a fascinating class of hard coating material that provide an excellent platform for investigating superconductivity and fundamental electron phonon interactions. In this work the structural morphological and…
Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and…
M\textbf{\textit{O}}enes, as emerging MXenes-like materials, also have wide structural spaces and various chemical and physical properties. Using first-principles and high-throughput calculations, we have built an online library…
Single- and few-layer transition metal dichalcogenides have recently emerged as a new family of layered crystals with great interest, not only from the fundamental point of view, but also because of their potential application in ultrathin…
Atomically thin transition metal dichalcogenides (TMDs) are promising candidates for next-generation transistor channels due to their superior scaling properties. However, the integration of ultra-thin gate dielectrics remains a challenge,…