Related papers: Substrate effects on charged defects in two-dimens…
Two-dimensional (2D) materials are increasingly being used as active components in nanoscale devices. Many interesting properties of 2D materials stem from the reduced and highly non-local electronic screening in two dimensions. While…
Two-dimensional materials have attracted considerable attention due to their remarkable electronic, mechanical and optical properties, making them prime candidates for next-generation electronic and optoelectronic applications. Despite…
Intrinsic and extrinsic disorder from lattice imperfections, substrate and environment has a strong effect on the local electronic structure and hence the optical properties of atomically thin transition metal dichalcogenides that are…
Quantum defects are atomic defects in materials that provide resources to construct quantum information devices such as single-photon emitters (SPEs) and spin qubits. Recently, two-dimensional (2D) materials gained prominence as a host of…
Modification of physical properties of materials and design of materials with on-demand characteristics is at the heart of modern technology. Rare application relies on pure materials--most devices and technologies require careful design of…
Two-dimensional (2D) semiconducting transition metal dichalcogenides such as MoS$_2$ have attracted extensive research interests for potential applications in optoelectronics, spintronics, photovoltaics, and catalysis. To harness the…
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…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
Two-dimensional (2D) transition metal dichalcogenides (TMDs), such as MoS2, have the potential to be widely used in electronic devices and sensors due to their high carrier mobility and tunable band structure. In 2D TMD devices, surface and…
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…
Two-dimensional (2D) materials that exhibit charge density waves (CDWs) have generated many research endeavors in the hopes of employing their exotic properties for various quantum-based technologies. Early investigations surrounding CDWs…
Precise and scalable defect engineering of 2D nanomaterials is acutely sought-after in contemporary materials science. Here we present defect engineering in monolayer graphene and molybdenum disulfide (MoS$_2$) by irradiation with noble gas…
We present a comprehensive first-principles investigation of defects in 4$H_b$-TaS$_2$. In this layered transition metal dichalcogenide, charge transfer between alternating Mott-insulating 1T and metallic 1H layers gives rise to exotic…
Understanding the physics of structurally and chemically complex transition-metal oxide and polyanionic materials such as those used for battery electrodes is challenging, even at the level of pristine compounds. Yet these materials are…
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by their formation energies. First-principles calculations are an…
Monolayer MoS$_2$ has emerged as an interesting material for nanoelectronic and optoelectronic devices. The effect of substrate screening and defects on the electronic structure of MoS$_2$ are important considerations in the design of such…
Control of impurity concentrations in semiconducting materials is essential to device technology. Because of their intrinsic confinement, the properties of two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) are…
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 are inevitably present in two-dimensional (2D) materials and usually govern their various properties. Here a comprehensive density functional theory-based investigation of 7 kinds of point defects in a recently produced {\gamma}…