Related papers: Defect engineering in two-dimensional pentagonal P…
The potential energy surface (PES) of interlayer interaction of twisted bilayer graphene with vacancies in one of the layers is investigated via density functional theory (DFT) calculations with van der Waals corrections. These calculations…
The structural, electronic, and magnetic properties of VSSe, VSeTe, VSTe monolayers in both 2H and 1T phases are investigated via first-principles calculations. The 2H phase is energetically favorable in VSSe and VSeTe, whereas the 1T phase…
We conduct a systematic investigation of the role of Hubbard U corrections in electronic structure calculations of two-dimensional (2D) materials containing 3d transition metals. Specifically, we use density functional theory (DFT) with the…
Defect engineering in two-dimensional (2D) materials is essential for advancing applications such as gas sensing, single-atom catalysis, and guided nanoparticle self-assembly, enabling the creation of materials with tailored…
Elucidating the polymorphism of transition metal dichalcogenide layers and the interplay between structure and properties is a key challenge for the application of these materials. We identify a novel low energy metastable phase of…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
Applications like high density information storage, neuromorphic computing, nanophotonics, etc. require ultra-thin electronic devices which can be controlled with applied electric field. Of late, atomically thin two-dimensional (2D)…
Recently, Bafekry et al. [Appl. Phys. Lett. 120, 189901 (2022)] reported their density functional theory (DFT) results on the elastic constants of C6N7 monolayer. They predicted non-zero elastic constants along the out-of-plane direction…
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…
Structural defects in the p-ZnTe/i-CdTe/n-CdTe single-crystalline heterojunctions designed for photovoltaic applications have been investigated by transmission electron microscopy (TEM) and deep-level transient spectroscopy (DLTS). Lattice…
The emergence of topological magnetism in two-dimensional (2D) van der Waals (vdW) magnetic materials promoted 2D heterostructures as key building-blocks of devices for information technology based on topological concepts. Here, we…
Polymorphic phases and collective phenomena - such as charge density waves (CDWs) - in transition metal dichalcogenides (TMDs) dictate the physical and electronic properties of the material. Most TMDs naturally occur in a single given…
We study the statistical mechanics and dynamics of crystalline films with a fixed internal connectivity on a random substrate. Defect free triangular lattices exhibit a sharp transition to a low temperature glassy phase with anomalous…
Synthesizing distinct phases and controlling the crystalline defects in them are key concepts in materials and process design. These approaches are usually described by decoupled theories, with the former resting on equilibrium…
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO$_2$). Our motivation is the reported suppression of the metal-insulator transition by oxygen…
Properties of two-dimensional transition metal dichalcogenides are highly sensitive to the presence of defects in the crystal structure. A detailed understanding of defect structure may lead to control of material properties through defect…
Topological defects (including disclinations and dislocations) which commonly exist in various materials have shown an amazing ability to produce excellent mechanical and physical properties of matters. In this paper, disclinations and…
Lead and tin chalcogenides have been studied widely due to their promising thermoelectric (TE) properties. Further enhancement in their TE efficiency has been reported upon the reduction of the dimension, which is an important feature in…
Two-dimensional (2D) materials have garnered considerable attention as an emerging thermoelectric (TE) material owing to their unique density of state (DOS) near the Fermi level. We investigate the TE performance of Janus $\beta$-PdXY…
First-principles density functional theory (DFT) is employed to evaluate the structural, electronic, optical, thermoelectric, and electrocatalytic properties of monolayer CrSi2N4. Its symmetric N-Si-N-Cr-N-Si-N septuple-layer structure…