相关论文: Defect-driven tunable electronic and optical prope…
Two-dimensional (2D) materials with Dirac cones have been intrigued by many unique properties, i.e., the effective masses of carriers close to zero and Fermi velocity of ultrahigh, which yields a great possibility in high-performance…
The controlled generation and manipulation of atom-like defects in solids has a wide range of applications in quantum technology. Although various defect centres have displayed promise as either quantum sensors, single photon emitters or…
Silicon carbide (SiC) divacancies are attractive candidates for spin defect qubits possessing long coherence times and optical addressability. The high activation barriers associated with SiC defect formation and motion pose challenges for…
The design and preparation of novel quantum materials with atomic precision are crucial for exploring new physics and for device applications. Electron irradiation has demonstrated as an effective method for preparing novel quantum…
Color-center defects in silicon carbide promise opto-electronic quantum applications in several fields, such as computing, sensing and communication. In order to scale down and combine these functionalities with the existing silicon device…
Point defects give rise to sharp modifications in the structures and electronic properties of two-dimensional metals, offering an atomic-level platform for fundamental studies and potential applications. In this work, we investigate…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
Silicon carbide has emerged as a promising material platform for quantum photonics and nonlinear optics. These properties make the development of integrated photonic components in high-quality silicon carbide a critical aspect for the…
In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…
The features of some potential single-photon sources in two-dimensional silicon carbide monolayers is studied via ab-initio calculation and group theory analysis. A few point defects in three charge states (negative, positive and neutral)…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
We discuss the applicability of the pseudopotential-like self-interaction correction (pSIC) to the study of defect energetics and electronic structure of In2O3. Our results predict that substitutional (at oxygen sites) and interstitial (at…
The negatively charged silicon vacancy ($\mathrm{V_{Si}^-}$) in silicon carbide is a well-studied point defect for quantum applications. At the same time, a closer inspection of ensemble photoluminescence and electron paramagnetic resonance…
Group IV and V monolayers are the promising state-of-the-art 2D materials owing to their high carrier mobility, tunable bandgaps, and optical linear dichroism along with outstanding electronic and thermoelectric properties. Furthermore,…
The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…
Color centers in silicon carbide have increasingly attracted attention in recent years owing to their excellent properties such as single photon emission, good photostability, and long spin coherence time even at room temperature. As…
Monolayers (ML) of Group-6 transition-metal dichalcogenides (TMDs) are semiconducting two-dimensional materials with direct bandgap, showing promising applications in various fields of science and technology, such as nanoelectronics and…
Using first principle calculations, we study the structural, optical and electronic properties of two-dimensional silicene-like structures of CSi7 (carbosilicene) and GeSi7 (germasilicene) monolayers. We show that both CSi7 and GeSi7…
Defects in atomically thin materials can drive new functionalities and expand applications to multifunctional systems that are monolithically integrated. An ability to control formation of defects during the synthesis process is an…