相关论文: Charge transfer due to defects in hexagonal boron …

Determination of the chemical and spectroscopic natures of defects in materials such as hexagonal boron nitride (h-BN) remains a serious challenge for both experiment and theory. To establish basics needs for reliable calculations, we…

Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…

Using density functional theory, we study proton permeation through graphene and hexagonal boron nitride. We consider several factors influencing the barriers for permeation, including structural optimization, the role of the solvent,…

Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…

Quantum emitters in two-dimensional hexagonal boron nitride (h-BN) have generated significant interest due to observations of ultra-bright emission made at room temperature. The expectation that solid-state emitters exhibit broad…

We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). The density of states (DOS) and electronic band structure…

One of the most promising building blocks for the development of spin qubits, single-photon sources, and quantum sensors at room temperature, as well as 2D ultraviolet light-emitting diodes, are defect colour centres in 2D hexagonal boron…

A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable…

We investigate the electronic properties of heterostructures based on ultrathin hexagonal boron nitride (h-BN) crystalline layers sandwiched between two layers of graphene as well as other conducting materials (graphite, gold). The tunnel…

Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…

Increased power density in modern microelectronics has led to thermal management challenges which can cause degradation in performance and reliability. In many high-power electronic devices, the power consumption and heat removal are…

Charged defects in 2D materials have emerging applications in quantum technologies such as quantum emitters and quantum computation. Advancement of these technologies requires rational design of ideal defect centers, demanding reliable…

We report the first observation of substitutional silicon atoms in single-layer hexagonal boron nitride (h-BN) using aberration corrected scanning transmission electron microscopy (STEM). The medium angle annular dark field (MAADF) images…

We investigated a suspended bilayer graphene where the bottom (top) layer is doped by boron (nitrogen) substitutional atoms by using Density Functional Theory (DFT) calculations. We found that at high dopant concentration (one B-N pair…

We investigate the electronic and optical properties of lateral heterostructures made of alternated armchair ribbons of graphene and hexagonal boron nitride. It is known that the gapwidth of these heterostructures can be classified into…

The adsorption of single atoms on pristine and defected hexagonal boron nitride (h-BN) was systematically investigated using density functional theory. Elements from the first three rows of the periodic table, together with selected…

Hexagonal boron nitride (hBN) flakes are key building blocks for encapsulating two-dimensional (2D) materials, providing atomically flat surfaces and an excellent dielectric environment for high-mobility field-effect transistors and…

Being a true two-dimensional crystal, graphene has special properties. In particular, a point-like defect in graphene may have effects in the long range. This peculiarity questions the validity of using a supercell geometry in an attempt to…

The chemical activity of ionized hydrogen describes the potency of protons in solution and is used to define the pH with wide-ranging applications in biological and materials sciences. Measuring pH with graphene field-effect transistors…

Graphene/hBN heterostructures can be considered as one of the basic building blocks for the next-generation optoelectronics mostly owing to the record-high electron mobilities. However, currently, the studies of the intrinsic optical…