相关论文: Machine Learning Potential for Hexagonal Boron Nit…

We present the development and applications of a quadratic Spectral Neighbor Analysis Potential (q-SNAP) for ferromagnetic cobalt. Trained on Density Functional Theory calculations using the Perdew-Burke-Ernzerhof (DFT-PBE) functional, this…

Hexagonal boron nitride (hBN) has emerged as a compelling platform for both classical and quantum technologies. In particular, the past decade has witnessed a surge of novel ideas and developments, which may be overwhelming for newcomers to…

We calculate the two-photon absorption in bulk and single layer hexagonal boron nitride (hBN) both by an ab-initio real-time Bethe-Salpeter approach and by a the real-space solution of the excitonic problem in tight-binding formalism. The…

First-principles based modeling on phonon dynamics and transport using density functional theory and Boltzmann transport equation has proven powerful in predicting thermal conductivity of crystalline materials, but it remains unfeasible for…

Hexagonal boron nitride (hBN) has recently been shown to host native defects exhibiting optically detected magnetic resonance (ODMR) with applications in nanoscale magnetic sensing and imaging. To advance these applications, deposition…

We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the…

We investigate the electronic structure of graphene on a series of 2D hexagonal nitride insulators hXN, X = B, Al, and Ga, with DFT calculations. A symmetry-based model Hamiltonian is employed to extract orbital parameters and spin-orbit…

The integration of membranes into optical resonators plays a key role in a variety of applications, including optomechanics. If such membranes host atom-like systems, ideally with access to spin states, new roads in quantum photonics and…

High-entropy alloys (HEAs) exhibit exceptional properties arising from a combination of thermodynamic, kinetic and structural factors and have found applications in numerous fields such as aerospace, energy, chemical industries, hydrogen…

We report on quantum transport measurements on etched graphene nanoribbons encapsulated in hexagonal boron nitride (hBN). At zero magnetic field our devices behave qualitatively very similar to what has been reported for graphene…

Investigating Li$^+$ transport within the amorphous lithium phosphorous oxynitride (LiPON) framework, especially across a Li||LiPON interface, has proven challenging due to its amorphous nature and varying stoichiometry, necessitating large…

Two-dimensional materials are characterised by a number of unique physical properties which can potentially make them useful to a wide diversity of applications. In particular, the large thermal conductivity of graphene and hexagonal boron…

Heat management becomes more and more critical, especially in miniaturized modern devices, so the exploration of highly thermally conductive materials with electrical insulation and favorable mechanical properties is of great importance.…

There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…

We demonstrate the fabrication of individual nanopores in hexagonal boron nitride (hBN) with atomically precise control of the pore size. Previous methods of pore production in other 2D materials create pores of irregular geometry with…

Metasurfaces offer the potential to control light propagation at the nanoscale for applications in both free-space and surface-confined geometries. Existing metasurfaces frequently utilize metallic polaritonic elements with high absorption…

Due to their low surface mass density, two-dimensional materials with a strong piezoelectric response are interesting for nanoelectromechanical systems with high force sensitivity. Unlike graphene, the two sublattices in a monolayer of…

The possibility of modification of the local properties of hexagonal boron nitride (h-BN) by laser irradiation is investigated. Investigations conducted using both Raman spectroscopy and electrostatic force microscopy were performed. Laser…

Unraveling the atomistic and the electronic structure of solid-liquid interfaces is the key to the design of new materials for many important applications, from heterogeneous catalysis to battery technology. Density functional theory (DFT)…

Understanding the energy transport by charge carriers and phonons in two-dimensional (2D) van der Waals heterostructures is essential for the development of future energy-efficient 2D nanoelectronics. Here, we performed in situ spatially…