Related papers: Computational Synthesis of 2D Materials: A High-th…
The unprecedented demand for sophisticated, self-powered, compact, ultrafast, cost-effective, and broadband light sensors for a myriad of applications has spurred a lot of research, precipitating in a slew of studies over the last decade.…
Two-dimensional layered materials, such as transition metal dichalcogenides (TMDs), possess intrinsic van der Waals gap at the layer interface allowing for remarkable tunability of the optoelectronic features via external intercalation of…
The physics of two-dimensional (2D) materials and heterostructures based on such crystals has been developing extremely fast. With new 2D materials, truly 2D physics has started to appear (e.g. absence of long-range order, 2D excitons,…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
Diverse parallel stitched two-dimensional heterostructures are synthesized, including metal-semiconductor (graphene-MoS2), semiconductor-semiconductor (WS2-MoS2), and insulator-semiconductor (hBN-MoS2), directly through selective sowing of…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Conventional semiconductors such as silicon and InGaAs based photodetectors have encountered a bottleneck in modern electronics and photonics in terms of spectral coverage, low resolution, non-transparency, non-flexibility and…
A key challenge for computational discovery of electrocatalytic materials is the reliable prediction of thermodynamic stability in aqueous environment and under different electrochemical conditions. In this work, we first evaluate the…
We designed solution-processed, flexible hybrid graphene flake/2H-MoS2 quantum dot (QD) heterostructures, showing enhanced electrocatalytic activity for the hydrogen evolution reaction (HER) with respect to their native individual…
Property by design is one appealing idea in material synthesis but hard to achieve in practice. A recent successful example is the demonstration of van der Waals (vdW) heterostructures,1-3 in which atomic layers are stacked on each other…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Micro- and mesostructures of multiphase materials obtained from tomography and image acquisition are an ever more important database for simulation analyses. Huge data sets for reconstructed 3d volumes typically as voxel grids call for…
A large number of novel two-dimensional (2D) materials are constantly discovered and deposed into the databases. Consolidate implementation of machine learning algorithms and density functional theory (DFT) based predictions have allowed…
Layered two-dimensional (2D) materials have revolutionized how we approach light-matter interactions, offering unprecedented optical and electronic properties with the potential for vertical heterostructures and manipulation of spin-valley…
Developing novel lead-free ferroelectric materials is crucial for next-generation microelectronic technologies that are energy efficient and environment friendly. However, materials discovery and property optimization are typically…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
The exponentially growing number of interconnected devices in the Internet of Things poses an increasing amount of challenges to the field of cyber security and encryption. For authenticated use and communication, each device must securely…
To overcome current serious energy and environmental issues, photocatalytic water splitting holds great promise because it requires only solar energy as an energy input to produce hydrogen. Two-dimensional (2D) semiconductors and…
Two-dimensional (2D) materials have wide applications towards electronic devices, energy storages, and catalysis, et al. So far, most of the pure element 2D materials are composed of group IIIA,IVA, and VA elements. Beyond the scope, the…
Molybdenum disulfide (MoS2) is a highly attractive 2D material due to its interesting electronic properties. Recent experimental advances confirm the possibility of further tuning the electronic properties of MoS2 through the fabrication of…