Related papers: Point Defects in Two-Dimensional {\gamma}-Phosphor…
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…
Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic…
We employ a first-principles computational workflow to screen for optically accessible, high-spin point defects in wide band gap two-dimensional (2D) crystals. Starting from an initial set of 5388 point defects, comprising both intrinsic…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
Two-dimensional (2D) halide perovskites are emerging as promising candidates for nano-electronics and optoelectronics. To realize their full potential, it is important to understand the role of those defects that can strongly impact…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
Charged colloidal particles - both on the nano and micron scales - have been instrumental in enhancing our understanding of both atomic and colloidal crystals. These systems can be straightforwardly realized in the lab, and tuned to…
While crystalline two-dimensional materials have become an experimental reality during the past few years, an amorphous 2-D material has not been reported before. Here, using electron irradiation we create an sp2-hybridized one-atom-thick…
The high mechanical strength and excellent flexibility of 2D materials such as graphene are some of their most important properties [1]. Good flexibility is key for exploiting 2D materials in many emerging technologies, such as wearable…
We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp…
Here we report a facile method to generate a high density of point defects in graphene on metal foil and show how the point defects affect the electronic structures of graphene layers. Our scanning tunneling microscopy (STM) measurements,…
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…
Two-dimensional (2D) black phosphorus (i.e., phosphorene) has become a rising star in electronics. Recently, 2D phosphorus oxides with higher stability have been synthesized. In this work, we systematically explore the structures and…
The newly synthesized two-dimensional polyaniline (C3N) is structurally similar to graphene, and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to…
Substitutional transition metal (TM) point defects have recently been controllably introduced in two-dimensional (2D) transition metal dichalcogenides. We identify quantum defect candidates through a first-principles materials discovery…
Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline…
The tunability of physical properties in transition metal dichalcogenides (TMDCs) through point defect engineering offers significant potential for the development of next-generation optoelectronic and high-tech applications. Building upon…
Two-dimensional (2D) layered transition metal dichalcogenides (TMDCs) are promising memristive materials for neuromorphic computing systems as they could solve the problem of the excessively high energy consumption of conventional von…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
Ruddlesden-Popper hybrid iodide 2D perovskites are put forward as stable alternatives to their 3D counterparts. Using first-principles calculations, we demonstrate that equilibrium concentrations of point defects in the 2D perovskites…