相关论文: Predicting the pseudocapacitive windows for MXene …
The measured capacitance, modulus and strength of carbon nanotube-polyaniline (CNT-PANI) composite electrodes render them promising candidates for structural energy storage devices. Here, CNT-PANI composite electrodes are manufactured with…
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…
We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…
Two-dimensional (2D) ferroelectrics offer the potential for ultrathin flexible nanoelectronics, typically utilizing a metal-ferroelectric-metal sandwich structure as the functional unit. Electrodes can either contribute free carriers to…
Developing high-performance cathode materials for magnesium-ion batteries (MIBs) remains challenging because Mg$^{2+}$ ions move slowly, and conventional materials exhibit low voltage outputs. In this study, machine learning and…
Half-metals and spin gapless semiconductors are promising candidates for spintronic applications due to the complete (100%) spin polarization of electrons around the Fermi level. Based on recent experimental and theoretical findings of…
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX$_2$ (M$=$Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, or W, and X$=$S or Se), and…
The emerging paradigm of abundant-data computing requires real-time analytics on enormous quantities of data collected by a mushrooming network of sensors. Todays computing technology, however, cannot scale to satisfy such big data…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
Cubic rocksalt structured transition-metal carbides, nitrides, and related alloys (TMC/Ns) are attractive for a wide variety of applications, notably as hard, wear-resistant material. To-date, valence electron concentration (VEC) is used as…
Sodium-ion batteries require anodes that combine high capacity, low operating voltage, fast Na-ion transport, and mechanical stability, which conventional anodes struggle to deliver. Here, we use the SpookyNet machine-learning force field…
Heterostructures constructed from two-dimensional building blocks have shown promise for field-effect transistors, memory devices, photosensors and other electronic applications1,2. 2D nanosheet crystals can be constructed into multilayer…
Two-dimensional transition metal carbides and nitrides (MXenes) have gained popularity in fields such as energy storage, catalysis, and electromagnetic interference due to their diverse elemental compositions and variable surface…
Two-dimensional transition metal dichalcogenides (TMDCs) have recently become attractive semiconductor materials for several optoelectronic applications, such as photodetection, light harvesting, phototransistors, light-emitting diodes, and…
Photocatalytic water splitting offers a viable and sustainable method for hydrogen production. MXenes, a class of 2D transition-metal carbides/nitrides, have emerged as potential photocatalysts and co-catalysts due to their tunable…
Lithium ion batteries often contain transition metal oxides like Li$_{x}$Mn$_2$O$_4$ ($0\leq x\leq2$). Depending on the Li content different ratios of Mn$^\text{III}$ to Mn$^\text{IV}$ ions are present. In combination with electron hopping…
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structural features influencing the interfacial thermal transport…
The exploration of electrides holds great promise for advancing both fundamental physics and chemistry, owing to their unique characteristics arising from loosely bound interstitial anionic electrons. Here we report a class of cross-chain…
MXenes are a set of two-dimensional transition metal carbides and nitrides that offer many potential applications in energy storage and electronic devices. As an important parameter to design new electronic devices, we investigate the work…
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…