相关论文: Computational Insights into Defect Induced Modulat…

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…

The conversion of waste carbon dioxide (CO2) gas into valuable products and fuels through an electrocatalytic CO2 reduction reaction (CO2RR) is a promising approach. The sluggish kinetics of the CO2RR require the development of novel…

We investigate the impact of monoatomic vacancies in 2D materials on the performance of magnetic tunnel junction (MTJ) devices using first-principles calculations within Density Functional Theory (DFT). Specifically, we analyze the…

Monolayer hexagonal boron nitride (hBN) has recently become the focus of intense research as a material to host quantum emitters. Although it is well known that such emission is associated with point defects, so far no conclusive…

Dielectrics are insulating materials used in many different electronic devices and play an important role in all of them. Current advanced electronic devices use dielectric materials with a high dielectric constant and avoid high leakage…

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…

Being a flexible wide band gap semiconductor, hexagonal boron nitride (h-BN) has great potential for technological applications like efficient deep ultraviolet light sources, building block for two-dimensional heterostructures and room…

Boron vacancies in hexagonal boron nitride (hBN) are among the most extensively studied optically active spin defects in van der Waals crystals, due to their promising potential to develop two-dimensional (2D) quantum sensors. In this…

Since the rising of graphene, boron nitride monolayers have been deeply studied due to their structural similarity with the former. A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer was synthesized recently using bis-BN…

Among two-dimensional atomic crystals, hexagonal boron nitride (hBN) is one of the most remarkable materials to fabricate heterostructures revealing unusual properties. We perform first-principles calculations to determine whether…

Graphene and boron nitride (GPBN) heterostructures provide a viable way to realize tunable bandgap, promising new opportunities in graphene-based nanoelectronic and optoelectronic devices. In the present study, we investigated the interplay…

The hexagonal boron nitride (hBN) encapsulation has been widely used in the electronics applications of 2D materials to improve device performance by protecting 2D materials against contamination and degradation. It is often assumed that…

This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…

Hexagonal boron nitride (h-BN) is a critical material for 2D electronic devices for graphene and has attracted a considerable amount of attention owing to its structural similarity and semiconducting property. However, modifying its…

This study comprehensively examined the structural, electronic, electrochemical, and energy storage properties of boron-vacancy induced porous boron nitride monolayers (BN:VB) as multifunctional materials, anodes for MIBs and H2 storage…

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…

Modification of graphene to open a robust gap in its electronic spectrum is essential for its use in field effect transistors and photochemistry applications. Inspired by recent experimental success in the preparation of homogeneous alloys…

Novel materials with tunable magnetic states play a significant role in the development of next-generation spintronic devices. In this paper, we examine the role of biaxial strain on the electronic properties of vacancy-decorated hexagonal…

Here, we report the performance of vacancy affected supercell of a hybrid Graphene-Boron Nitride embedded armchair nanoribbon (a-GNR-BN) based n-MOSFET at its ballistic transport limit using Non Equilibrium Green's Function (NEGF)…

Two-dimensional (2D) materials hosting color centers and spin defects are emerging as key platforms for quantum technologies. However, the impact of reduced dimensionality on the spin-lattice relaxation time ($T_1$) of embedded defect spins…