相关论文: Strain Engineering for Phosphorene: The Potential …

Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…

In this work we develop a compact multi-orbital tight-binding model for phosphorene that accurately describes states near the main band gap. The model parameters are adjusted using as reference the band structure obtained by a…

The discovery of correlated phases in twisted moir\'e superlattices accelerated the search for low-dimensional materials with exotic properties. A promising approach uses engineered substrates to strain the material. However, designing…

Strain-induced pseudo magnetic fields offer the possibility of realizing zero magnetic field Quantum Hall effect in graphene, possibly up to room temperature, representing a promising avenue for lossless charge transport applications.…

Pristine graphene is not suitable for hydrogen storage at ambient conditions since it binds the hydrogen molecules only by van der Waals interactions. However, the adsorption energy of the hydrogen molecules can be improved by doping or…

Plasmonics can be used to improve absorption in optoelectronic devices and has been intensively studied for solar cells and photodetectors. Graphene has recently emerged as a powerful plasmonic material. It shows significantly less losses…

Graphene and related two-dimensional materials are promising candidates for atomically thin, flexible, and transparent optoelectronics. In particular, the strong light-matter interaction in graphene has allowed for the development of…

Based on first-principles calculations, we resent a method to reveal the elastic properties of recently synthesized monolayer hydrocarbon, graphane. The in-plane stiffness and Poisson's ratio values are found to be smaller than those of…

Graphene is of increasing interest for optoelectronic applications exploiting light detection, light emission and light modulation. Intrinsically light matter interaction in graphene is of a broadband type. However by integrating graphene…

Flowing water can be used as an energy source for generators, providing a major part of the energy for daily life. However, water is rarely used for information or electronic devices. Herein, we present the feasibility of a polarized…

Lattice deformations in graphene couple to the low-energy electronic degrees of freedom as effective scalar and gauge fields. Using molecular dynamics simulations, we show that the optical component of the displacement field, i.e., the…

Graphene has been one of the most investigated materials in the last decade. Its unique optoelectronic properties have indeed raised it to an ideal and revolutionary candidate for the development of entirely novel technologies across the…

The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as…

A catalyst surface may be exposed to strain due to application of load or interfacing with a substrate with large lattice mismatch. In order to test the effect of strain on catalytic efficiency, we use Density Functional Theory +U (DFT+U)…

Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…

Polar heterogeneous photocatalysts were shown to lead to enhanced charge-carrier separation that results in superior activity for example for photocatalytic water splitting. Promising photocatalyst materials such as oxynitrides can be…

Black phosphorous is a layered material having a high capacity of 2596 mAh/g as a battery electrode, however it suffers from cracking due to high volume expansion during lithiation. These cracks causes loss of electrical contact in the…

Helicenes, a class of organic molecules consisting of ortho-fused benzene rings in a spring-like configuration have found several interesting applications in nonlinear optical materials and opto-electronic devices. Under the action of…

Bismuth (III) oxide (Bi2O3) has been highly studied as a photocatalyst for green hydrogen production due to its low band gap, yet its efficiency requires enhancement. This study synthesizes a defective and strained black Bi2O3 by severe…

Photocatalytic water splitting represents a very promising but at the same time very challenging contribution to a clean and renewable route to produce hydrogen fuel. Developing efficient and cost-effective photocatalysts for water…