Related papers: First-principles computational methods for quantum…
Two-dimensional (2D) materials have emerged as a versatile and powerful platform for quantum technologies, offering atomic-scale control, strong quantum confinement, and seamless integration into heterogeneous device architectures. Their…
Drawing on their atomically thin structure, two-dimensional (2D) materials present a groundbreaking avenue for the precision fabrication and systematic manipulation of quantum defects. Through a method grounded in site-symmetry principles,…
Defects with associated electron and nuclear spins in solid-state materials have a long history relevant to quantum information science going back to the first spin echo experiments with silicon dopants in the 1950s. Since the turn of the…
Quantum technology has grown out of quantum information theory and now provides a valuable tool that researchers from numerous fields can add to their toolbox of research methods. To date, various systems have been exploited to promote the…
Two-dimensional (2D) materials have been extensively studied in recent years due to their unique properties and great potential for applications. Different types of structural defects could present in 2D materials and have strong influence…
Atomically thin two-dimensional (2D) materials are ideal hosts of quantum defects as they offer easier control, manipulation and read-out of defect states compared to bulk systems. Here we introduce the Quantum Point Defect (QPOD) database…
Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are considered a key materials class to scale microelectronics to the ultimate atomic level. The robust quantum properties in TMDs also enable new device concepts…
Two-dimensional (2D) materials are strongly affected by the dielectric environment including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluation of…
Defects influence the properties and functionality of all crystalline materials. For instance, point defects participate in electronic (e.g. carrier generation and recombination) and optical (e.g. absorption and emission) processes critical…
Quantum information science (QIS), encompassing technologies such as quantum computing, sensing, and communication, relies on the development and manipulation of quantum bits (qubits). Recently, two-dimensional (2D) materials --…
Accurate determination of carrier transport properties in two-dimensional (2D) materials is critical for designing high-performance nano-electronic devices and quantum information platforms. While first-principles calculations effectively…
The full design of relevant systems for quantum applications, ranging from quantum simulation to sensing, is presented using a combination of atomistic methods. A prototypical system features a two-dimensional ordered distribution of spins…
In this Perspective article, we explore some of the promising spin and topology material platforms (e.g. spins in semi- and superconductors, skyrmionic, topological and 2D materials) being developed for such quantum components as qubits,…
Individual spin defects in solids are promising building blocks for quantum technologies, but their deterministic creation, individual addressability, and operation near surfaces remain major challenges. Two-dimensional materials provide an…
Materials with thickness ranging from a few nanometers to a single atomic layer present unprecedented opportunities to investigate new phases of matter constrained to the two-dimensional plane.Particle-particle Coulomb interaction is…
In the realm of quantum-effect devices and materials, two-dimensional electron gases (2DEGs) stand as fundamental structures that promise transformative technologies. However, the presence of impurities and defects in 2DEGs poses…
Quantum defect embedding theory (QDET) is a many-body embedding method designed to describe condensed systems with correlated electrons localized within a given region of space, for example spin defects in semiconductors and insulators.…
In this work, we present an atomistic first-principles framework for modeling the low-temperature electronic and transport properties of disordered two-dimensional (2D) materials with randomly distributed point defects (impurities). The…
Quantum materials are driving a technology revolution in sensing, communication, and computing, while simultaneously testing many core theories of the past century. Materials such as topological insulators, complex oxides, quantum dots,…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…