Related papers: Atomic and electronic structure of defects in hBN:…
Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single photon emitters or spin qubits, uncontrolled and undetermined chemical nature of these quantum defects has been a roadblock to further…
We investigate the electronic structures of some defective boron nitride nanotubes (BNNTs) under transverse electric fields within density-functional theory. (16,0) BNNTs with antisite, carbon substitution, single vacancy, and Stone-Wales…
In this work we demonstrate that a free-standing van der Waals heterostructure, usually regarded as a flat object, can exhibit an intrinsic buckled atomic structure resulting from the interaction between two layers with a small lattice…
Color centers in solid state crystals have become a frequently used system for single photon generation, advancing the development of integrated photonic devices for quantum optics and quantum communication applications. In particular,…
Vertically stacked two-dimensional (2D) van der Waals (vdW) heterostructures based on graphene electrodes represent a promising architecture for next-generation electronic devices. However, their first-principles characterizations have been…
Optically addressable spins associated with defects in wide-bandgap semiconductors are versatile platforms for quantum information processing and nanoscale sensing, where spin-dependent inter-system crossing (ISC) transitions facilitate…
Quantum light sources are crucial foundational components for various quantum technology applications. With the rapid development of quantum technology, there has been a growing demand for materials with the capability of hosting quantum…
Quantum emitters based on atomic defects in layered hexagonal Boron Nitride (hBN) have emerged as promising solid state 'artificial atoms' with atom-like photophysical and quantum optoelectronic properties. Similar to other atom-like…
Identifying scalable materials systems that exhibit quantum behavior is a central challenge in quantum information science. Point defects in certain wide-bandgap semiconductors are promising in this regard due to the maturity of…
We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions…
Wurtzite boron nitride (wBN) is a polymorph of boron nitride and serves as an intermediate phase in the transition from hBN to cBN under high pressure and temperature conditions. Owing to these extreme synthesis conditions, wBN likely…
The practical implementation of lithium-metal anodes has been hindered by uncontrollable dendrite formation and interfacial instability. This study presents a defect-engineering approach of a chemically stable and electrically insulating…
Defects in crystalline silicon consisting of a silicon self-interstitial atom and one, two, three, or four hydrogen atoms are studied within density-functional theory (DFT). We search for low-energy defects by starting from an ensemble of…
Hexagonal boron nitride (h-BN) is a promising platform for quantum information processing due to its potential to host optically active defects with attractive optical and spin properties. Recent studies suggest that carbon trimers might be…
Point defects significantly influence the optical and electrical properties of solid-state materials due to their interactions with charge carriers, which reduce the band-to-band optical transition energy. There has been a demand for…
Hexagonal boron nitride (hBN) has recently emerged as a fascinating platform for room-temperature quantum photonics due to the discovery of robust visible light single-photon emitters. In order to utilize these emitters, it is necessary to…
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…
Electron spins coupled with optical transitions in solids stand out as a promising platform for developing spin-based quantum technologies. Recently, hexagonal boron nitride (hBN) - a layered Van der Waals (vdW) crystal, has emerged as a…
Single-photon emitters play an essential role in quantum technologies, including quantum computing and quantum communications. Atomic defects in hexagonal boron nitride (h-BN) have recently emerged as new room-temperature single-photon…
Optically active quantum defects in solids, such as the nitrogen vacancy (NV) center in diamond, are a leading modality for micron-scale and nanoscale (ultralow-mass) nuclear magnetic resonance (NMR) spectroscopy and imaging under ambient…