相关论文: Engineered MoSe2-based heterostructures for effici…
Silicene is an intriguing silicon allotrope with a honeycomb lattice structure similar to graphene with slightly buckled geometry. Molybdenum disulfide (MoS2), on the other hand, is a significant 2D transition metal dichalcogenide that has…
Efficient and scalable photocatalysts for solar water splitting remain a critical challenge in renewable energy research. The work presents a high-throughput first-principles discovery of two-dimensional (2D) type-II van der Waals…
(2D) lateral heterostructures (LH) combining Ti$_2$C and Ta$_2$C MXenes were investigated by means of first-principles calculations. Our structural and elastic properties calculations show that the lateral Ti$_2$C/Ta$_2$C heterostructure…
The objective of our research is to investigate the electrocatalytic properties of novel metal-free quantum dots (QDs) composed of the recently discovered 2D material penta-CN2, with the aim of replacing costly and scarce catalysts such as…
Atomically thin vanadium diselenide (VSe2 ) is a two-dimensional transition metal dichalcogenide exhibiting attractive properties due to its metallic 1T-phase. With the recent development of methods to manufacture high-quality monolayer VSe…
The hybrid nanostructures of nitrogen doped carbon materials and nonprecious transition metals are among the most promising electrocatalysts to replace noble metal catalysts for renewable energy applications. However, the fundamental…
High overpotentials, particularly an issue of common anode materials, hamper the process of water electrolysis for clean energy generation. Thanks to immense research efforts up to date oxygen evolution electrocatalysts based on…
Atomically thin, single-crystalline transition metal dichalcogenides (TMDCs) grown via chemical vapor deposition (CVD) on sapphire substrates exhibit exceptional mechanical and electrical properties, positioning them as excellent channel…
In this work, we examine metal electrode-ionomer electrolyte systems at high voltage / negative surface charge and at high pH to assess factors that influence hydrogen production efficiency. We simulate the hydrogen evolution electrode…
Structural defects in 2D-transition metal dichalcogenides are critical in modulating their optical and electrical behavior. Nevertheless, precise defect control within the monolayer regime poses a significant challenge. Herein, a…
The emergence of transition metal dichalcogenides (TMD) as crystalline atomically thin semiconductors has created a tremendous amount of scientific and technological interest. Many novel device concepts have been proposed and realized…
The electronic and thermoelectric properties of one to four monolayers of MoS$_{2}$, MoSe$_{2}$, WS$_{2}$, and WSe$_{2}$ are calculated. For few layer thicknesses,the near degeneracies of the conduction band $K$ and $\Sigma$ valleys and the…
Van der Waals materials enable the construction of atomically sharp interfaces between compounds with distinct crystal and electronic properties. This is dramatically exploited in moir\'e systems, where a lattice mismatch or twist between…
Heterostructures play significant roles in modern semiconductor devices and micro/nanosystems in a plethora of applications in electronics, optoelectronics, and transducers. While state-of-the-art heterostructures often involve stacks of…
Five single-phase WB2- and MoB2-containing high-entropy borides (HEBs) have been made via reactive spark plasma sintering of elemental boron and metals. A large reactive driving force enables the full dissolution of 10-20 mol. % WB2 to form…
Molybdenum disulfide (MoS$_2$) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer…
Molybdenum Disulphide (MoS2) is an interesting material which exists in atomically thin multilayers and can be exfoliated into monolayer or a few layers for multiple applications. It has emerged as a promising material for development of…
We investigate the electronic transport property of lateral heterojunctions of semiconducting and metallic transition-metal dichalcogenide monolayers, MoSe$_2$ and NbSe$_2$, respectively. We calculate the electronic transmission probability…
Semiconducting two-dimensional materials and their heterostructures gained a lot of interest for applications as well as fundamental studies due to their rich optical properties. Assembly in van der Waals heterostacks can significantly…
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…