Related papers: Substrate effects on charged defects in two-dimens…
Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…
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.…
We study a large class of BPS surface defects in 4d N=2 gauge theories. They are defined by coupling a 2d N=(2,2) gauged linear sigma model to the 4d bulk degrees of freedom. Our main result is an efficient computation of the effective…
Inversion asymmetry in two-dimensional materials grants them fascinating properties such as spin-coupled valley degrees of freedom and piezoelectricity, but at the cost of inversion domain boundaries if the epitaxy of the grown 2D layer --…
Two-dimensional (2D) semiconductors are likely to dominate next-generation electronics due to their advantages in compactness and low power consumption. However, challenges such as high contact resistance and inefficient doping hinder their…
The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…
We perform extensive density functional theory (DFT) calculations to determine the stability and elementary properties of 4249 previously unexplored monolayer crystals. The monolayers comprise the most stable subset (energy within 0.1…
We investigate the growth of two-dimensional (2D) crystals on fluctuating surfaces using a phase field crystal model that is relevant on atomic length and diffusive time scales. Motivated by recent experiments which achieved unprecedented…
Point defects in diamond are of high interest as candidates for realizing solid state quantum bits, bioimaging agents, or ultrasensitive electric or magnetic field sensors. Various artificial diamond synthesis methods should introduce…
Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is therefore crucial for…
Two-dimensional materials provide a rich platform to explore phenomena such as emerging electronic and excitonic states, strong light-matter coupling and new optoelectronic device concepts. The optical response of monolayers is entangled…
Defects in solid-state materials play a central role in determining coherence, stability, and performance in quantum technologies. Although narrowband techniques can probe specific resonances with high precision, a broadband spectroscopic…
Laser direct writing is an attractive method for patterning 2D materials without contamination. Literature shows that the femtosecond ablation threshold of graphene across substrates varies by an order of magnitude. Some attribute it to the…
Previous works have controversially claimed near-room temperature ferromagnetism in two-dimensional (2D) VSe$_2$, with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…
Plane wave density functional theory codes generally assume periodicity in all three dimensions. This causes difficulties when studying charged systems, for instance energies per unit cell become infinite, and, even after being renormalised…
We investigate the effects of "dynamic structural disorder" (DSD) on the behavior of supported nano-scale catalysts. DSD refers to the intrinsic fluctuating, inhomogeneous structure of such nano-scale systems. In contrast to bulk materials,…
Solution-processed two-dimensional (2D) materials hold promise for their scalable applications. However, the random, fragmented nature of the solution-processed nanoflakes and the poor percolative conduction through their discrete networks…
Calculating magnetic properties of two-dimensional materials is crucial for implementing memory devices (like USB drive, RAM, hard disk drive of computers) having reduced size. Two dimensional materials can be implemented as a thin film…
Spin defects in atomically thin two-dimensional (2D) materials such as hexagonal boron nitride (hBN) attract significant attention for their potential quantum applications. The layered host materials not only facilitate seamless integration…